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    <issue>10</issue>
    <volume>12</volume>
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    <publisherName>MDPI</publisherName>
    <publisherPlace>Basel</publisherPlace>
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    <title language="eng">Synthesis and Characterization of Ag/ZnO Nanoparticles for Bacteria Disinfection in Water</title>
    <abstract language="eng">n this study, two green synthesis routes were used for the synthesis of Ag/ZnO nanoparticles, using cassava starch as a simple and low-cost effective fuel and Aloe vera as a reducing and stabilizing agent. The Ag/ZnO nanoparticles were characterized and used for bacterial dis-&#13;
infection of lake water contaminated with Escherichia coli (E. coli). Characterization indicated the formation of a face-centered cubic structure of metallic silver nanoparticles with no insertion of Ag into the ZnO hexagonal wurtzite structure. Physicochemical and bacteriological analyses described in “Standard Methods for the Examination of Water and Wastewater” were used to evaluate the efficiency of the treatment. In comparison to pure ZnO, the synthesized Ag/ZnO nanoparticles showed high efficiencies against Escherichia coli (E. coli) and general coliforms present in the lake&#13;
water. These pathogens were absent after treatment using Ag/ZnO nanoparticles. The results indicate that Ag/ZnO nanoparticles synthesized via green chemistry are a promising candidate for the treatment of wastewaters contaminated by bacteria, due to their facile preparation, low-cost synthesis,and disinfection efficiency.</abstract>
    <parentTitle language="eng">Nanomaterials</parentTitle>
    <identifier type="doi">10.3390/nano12101764</identifier>
    <identifier type="issn">2079-4991</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-562440</identifier>
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    <enrichment key="date_peer_review">14.11.2022</enrichment>
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    <author>J. de O. Primo</author>
    <author>D.F. Horsth</author>
    <author>J. de S. Correa</author>
    <author>A. Das</author>
    <author>C. Bittencourt</author>
    <author>P. Umek</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Martin Radtke</author>
    <author>Kirill Yusenko</author>
    <author>C. Zanetta</author>
    <author>F.J. Anaissi</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Synchrotron</value>
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      <type>uncontrolled</type>
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    <file>https://opus4.kobv.de/opus4-bam/files/56244/nanomaterials-12-01764.pdf</file>
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  <doc>
    <id>56765</id>
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    <publishedYear>2022</publishedYear>
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    <language>eng</language>
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    <edition/>
    <issue>21</issue>
    <volume>157</volume>
    <type>article</type>
    <publisherName>American Institute of Physics</publisherName>
    <publisherPlace>Melville, NY</publisherPlace>
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    <title language="eng">Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions</title>
    <abstract language="eng">X-ray absorption spectroscopy (XAS) provides a unique, atom-specific tool to probe the electronic structure of solids. By surmounting long-held limitations of powder-based XAS using a dynamically averaged powder in a Resonant Acoustic Mixer (RAM), we demonstrate how time-resolved in situ (TRIS) XAS provides unprecedented detail of mechanochemical synthesis. The use of a custom-designed dispersive XAS (DXAS) setup allows us to increase the time resolution over existing fluorescence measurements from ∼15 min to 2 s for a complete absorption spectrum. Hence, we here establish TRIS-XAS as a viable method for studying mechanochemical reactions and sampling reaction kinetics. The generality of our approach is demonstrated through RAM-induced (i) bottom-up Au nanoparticle mechanosynthesis and (ii) the synthesis of a prototypical metal organic framework, ZIF-8. Moreover, we demonstrate that our approach also works with the addition of a stainless steel milling ball, opening the door to using TRIS-DXAS for following conventional ball milling reactions. We expect that our TRIS-DXAS approach will become an essential part of the mechanochemical tool box.</abstract>
    <parentTitle language="eng">Journal of chemical physics</parentTitle>
    <identifier type="doi">10.1063/5.0130673</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-567659</identifier>
    <identifier type="issn">1089-7690</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Cafer Tufan Cakir</author>
    <author>Martin Radtke</author>
    <author>M. Bilal Haider</author>
    <author>Franziska Emmerling</author>
    <author>P. F. M. Oliveira</author>
    <author>Adam Michalchuk</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ studies</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Dipsersive XAS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Time-resolved</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <id>58911</id>
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    <publishedYear>2023</publishedYear>
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    <language>eng</language>
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    <edition/>
    <issue>43</issue>
    <volume>127</volume>
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    <publisherName>American Chemical Society (ACS)</publisherName>
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    <title language="eng">Effects of Ligand Substituents on the Character of Zn-Coordination in Zeolitic Imidazolate Frameworks</title>
    <abstract language="eng">Due to their favorable properties and high porosity, zeolitic imidazolate frameworks (ZIFs) have recently received much limelight for key technologies such as energy storage, optoelectronics, sensorics, and catalysis. Despite widespread interest in these materials, fundamental questions regarding the zinc coordination environment remain poorly understood. By focusing on zinc(II)2-methylimidazolate (ZIF-8) and its tetrahedrally coordinated analogues with Br-, Cl-, and H-substitution in the 2-ring position, we aim to clarify how variations in the local environment of Zn impact the charge distribution and the electronic properties of these materials. Our results from densityfunctional theory confirm the presence of a Zn coordinative bond with a large polarization that is quantitatively affected by different substituents on the organic ligand. Moreover, our findings suggest that the variations in the Zn coordination induced by the functionalization have a negligible effect on the electronic structure of the considered compounds. On the other hand, halogen terminations of the ligands lead to distinct electronic contributions in the vicinity of the frontier region which ultimately reduce the band gap size by a few hundred millielectron volts. Experimental results obtained from X-ray absorption spectroscopy (Zn K-edge) confirm the trends predicted by theory and, together with them, contribute to a better understanding of the structure−property relationships that are needed to tailor ZIFs for target applications.</abstract>
    <parentTitle language="eng">The Journal of Physical Chemistry C</parentTitle>
    <identifier type="doi">10.1021/acs.jpcc.3c06054</identifier>
    <identifier type="issn">1932-7447</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Joshua Edzards</author>
    <author>Holger-Dietrich Saßnick</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Ana M. Valencia</author>
    <author>Franziska Emmerling</author>
    <author>Sebastian Beyer</author>
    <author>Caterina Cocchi</author>
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      <type>uncontrolled</type>
      <value>Surfaces</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Physical and Theoretical Chemistry</value>
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      <value>General Energy</value>
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      <type>uncontrolled</type>
      <value>Electronic</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Coatings and Films</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Optical and Magnetic Materials</value>
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    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Role of the Alkali Metal Cation in the Early Stages of Crystallization of Halide Perovskites</title>
    <abstract language="eng">ABX3 metal halide perovskites revolutionized the research and development of new optoelectronics, including solar cells and light-emitting diodes. Processing polycrystalline thin films from precursor solutions is one of the core advantages of these materials since it enables versatile and cost-effective manufacturing. The perovskite film morphology, that is, continuous substrate coverage and low surface roughness, is of paramount importance for highly efficient solar cells and optoelectronic devices in general. Controlling the chemistry of precursor solutions is one of the most effective strategies to manage the perovskite film morphology. Herein, we show the fundamental influence of the A-site cation composition on the perovskite precursor arrangement and the consequent film formation. Extended X-ray absorption fine structure spectroscopy and small-angle X-ray scattering give unprecedented insights into the complex structural chemistry of the perovskite precursors and, in particular, their repulsive interactions as a crucial parameter for colloidal stability. Combining these techniques with in situ grazing incidence wide-angle X-ray scattering during thin-film formation allows us to identify the mechanism for using alkali metals as a decisive criterion to control the colloidal stability of the perovskite precursor and thus the thin-film morphology. We illustrate the fundamental principle behind the systematic use of alkali metals regardless of whether they are incorporated in the lattice or not. Hence, this work provides tools to selectively control the morphology and crystal growth in present and future systems</abstract>
    <parentTitle language="eng">Chemistry of Materials</parentTitle>
    <identifier type="doi">10.1021/acs.chemmater.1c03563</identifier>
    <identifier type="issn">0897-4756</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">28.04.2022</enrichment>
    <author>M. A. Flatken</author>
    <author>E. Radicchi</author>
    <author>R. Wendt</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>E. Härk</author>
    <author>J. Pascual</author>
    <author>F. Mathies</author>
    <author>O. Shargaieva</author>
    <author>A. Prause</author>
    <author>A. Dallmann</author>
    <author>F. De Angelis</author>
    <author>A. Hoell</author>
    <author>A. Abate</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MAPbI3 perovskites</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Halide Perovskites</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray absorption spectroscopy</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>51760</id>
    <completedYear/>
    <publishedYear>2020</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>10329</pageFirst>
    <pageLast>10332</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>56</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Tandem X-ray absorption spectroscopy and scattering for in situ time-resolved monitoring of gold nanoparticle mechanosynthesis</title>
    <abstract language="eng">Current time-resolved in situ approaches limit the scope of mechanochemical investigations possible. Here we develop a new, general approach to simultaneously follow the evolution of bulk atomic and electronic structure during a mechanochemical synthesis. This is achieved by coupling two complementary synchrotron-based X-ray methods: X-ray absorption spectroscopy (XAS) and X-ray diffraction. We apply this method to investigate the bottom-up mechanosynthesis of technologically important Au micro and nanoparticles in the presence of three different reducing agents, hydroquinone, sodium citrate, and NaBH4. Moreover, we show how XAS offers new insight into the early stage generation of growth species (e.g. monomers and clusters), which lead to the subsequent formation of nanoparticles. These processes are beyond the detection capabilities of diffraction methods. This combined X-ray approach paves the way to new directions in mechanochemical research of advanced electronic materials.</abstract>
    <parentTitle language="eng">ChemComm</parentTitle>
    <identifier type="doi">10.1039/d0cc03862h</identifier>
    <identifier type="issn">1364-548X</identifier>
    <enrichment key="date_peer_review">07.12.2020</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>Paulo de Olivera</author>
    <author>Adam Michalchuk</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Ralf Bienert</author>
    <author>R. Torresi</author>
    <author>P. Camargo</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XANES</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray diffraction</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nano particles</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>65146</id>
    <completedYear/>
    <publishedYear>2026</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>11</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1</issue>
    <volume>109</volume>
    <type>article</type>
    <publisherName>Wiley</publisherName>
    <publisherPlace>Oxford</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Determination of the oxidation depths of ground granulated blast furnace slag-containing cement pastes using Mn K-edge X-ray absorption near-edge structure spectroscopy</title>
    <abstract language="eng">The redox potential of the pore solution of hardened cements containing ground granulated blast furnace slag (GGBFS) affects reinforcement corrosion and immobilization of radioactive waste. Here, Mn K-edge X-ray absorption near-edge structure (XANES) spectroscopy was applied to determine the depth profile of the oxidation state of manganese in hardened GGBFS-containing cement pastes. Manganese was oxidized in the outer regions of some of the pastes, but the depth to which this occurred was not identical with the ‘blue-green/white color change front’, usually interpreted as indicating oxidation of sulfur species. For CEM III/B, the color change of the material was gradual and thus unsuitable for a precise determination of the oxidation depth, while for the alkali-activated slag, a distinct color change front was found, but full oxidation of manganese and sulfur had not occurred in the brighter region. Mn K-edge XANES spectroscopy is thus a more reliable method than the determination of the visual color change front to follow the ingress of the oxidation front.</abstract>
    <parentTitle language="eng">Journal of the American Ceramic Society</parentTitle>
    <identifier type="issn">0002-7820</identifier>
    <identifier type="issn">1551-2916</identifier>
    <identifier type="doi">10.1111/jace.70445</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-651469</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">29.112.2025</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Luís Urbano Durlo Tambara</author>
    <author>Ali Nikoonasab</author>
    <author>Martin Radtke</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Gregor Gluth</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Manganese</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Oxidation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Sulfide</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Alkali-activated materials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Redox conditions</value>
    </subject>
    <collection role="ddc" number="624">Ingenieurbau</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="institutes" number="">7 Bauwerkssicherheit</collection>
    <collection role="institutes" number="">7.4 Baustofftechnologie</collection>
    <collection role="themenfelder" number="">Infrastruktur</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Green Intelligent Building</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/65146/jace70445.pdf</file>
    <file>https://opus4.kobv.de/opus4-bam/files/65146/jace70445-sup-0001-SuppMat.pdf</file>
  </doc>
  <doc>
    <id>64492</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>15</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
    <publisherName>Springer Science and Business Media LLC</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Adsorptive performance of single-walled carbon nanotubes for divalent manganese sorption characterized by X-ray absorption spectroscopy</title>
    <abstract language="eng">The adsorptive performance of divalent manganese onto single-walled carbon nanotubes (SWCNTs) is investigated by X-ray absorption spectroscopy (XAS). The study is focused on the one hand, on the use of SWCNT as adsorbent to remove divalent manganese II) pollutant controlling batch parameters such as pH, adsorbent dose and contact time; and on the other hand, on the characterization of manganese adsorbed by SWCNT (Mn-SWCNT) adsorbent to probe the chemical composition, oxidation state, and local structural environment of Mn absorber. Freundlich adsorption isotherm well fitted the experimental data and suggested the maximum adsorption capacity at pH 2. Ion exchange was proposed as the main adsorption mechanism for removing manganese using SWCNT. XAS results revealed the change in the oxidation state of manganese. The effect of pH, adsorbent dose, and contact time is shown. XAS also showed that Mn-SWCNT material is principally composed of MnCl2, Mn2O3, MnO2, Mn3O4, and MnO in decreasing order with MnCl2 and Mn2O3 as major compounds.</abstract>
    <parentTitle language="eng">Chemical Papers</parentTitle>
    <identifier type="issn">0366-6352</identifier>
    <identifier type="doi">10.1007/s11696-025-04418-5</identifier>
    <enrichment key="opus_doi_flag">true</enrichment>
    <enrichment key="local_crossrefDocumentType">journal-article</enrichment>
    <enrichment key="local_crossrefLicence">https://www.springernature.com/gp/researchers/text-and-data-mining</enrichment>
    <enrichment key="local_import_origin">crossref</enrichment>
    <enrichment key="local_doiImportPopulated">PersonAuthorFirstName_1,PersonAuthorLastName_1,PersonAuthorFirstName_2,PersonAuthorLastName_2,PersonAuthorFirstName_3,PersonAuthorLastName_3,PersonAuthorFirstName_4,PersonAuthorLastName_4,PublisherName,TitleMain_1,Language,TitleParent_1,PublishedYear,IdentifierIssn,Enrichmentlocal_crossrefLicence</enrichment>
    <enrichment key="opus.source">doi-import</enrichment>
    <enrichment key="date_peer_review">29.10.2025</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>Bridinette Thiodjio Sendja</author>
    <author>Carol Trudel Tchouank Tekou</author>
    <author>Carsten Prinz</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Local environment</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Single-walled carbon nanotubes</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Divalent manganese</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Adsorptive performance</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray absorption spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Oxidation state</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>62693</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>17</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1</issue>
    <volume>15</volume>
    <type>article</type>
    <publisherName>Springer Nature</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">In-depth analysis of FeNi-based nanoparticles for the oxygen evolution reaction</title>
    <abstract language="eng">This study investigates the effect of varying iron-to-nickel ratios on the catalytic performance of Fe-Ni oxide nanoparticles (NPs) for the oxygen evolution reaction (OER). Addressing the issue of high energy wastage due to large overpotentials in OER, we synthesized and characterized different NP catalysts with different Fe: Ni oxide ratios. Transmission Electron Microscopy (TEM), Energy Dispersive X-ray Spectroscopy (EDS), and X-ray Diffraction (XRD) were employed to determine the morphology, elemental and phase composition of the NPs. Furthermore, in-depth profiling with X-ray Photoelectron Spectroscopy (XPS) and Hard X-ray Photoelectron Spectroscopy (HAXPES) revealed that iron predominantly exists as oxide, while nickel exhibits both metallic and oxidic forms depending on the Fe content. XPS indicated an enrichment of iron at the NP surface, whereas HAXPES and EDS data agreed on the bulk stoichiometry. The assessment of the catalytic activity via cyclic voltammetry (CV) showed that the Fe: Ni ratio of 2:3 exhibited superior performance, characterized by lower overpotential and a smaller Tafel slope.</abstract>
    <parentTitle language="eng">Scientific Reports</parentTitle>
    <identifier type="url">https://www.nature.com/articles/s41598-025-92720-3</identifier>
    <identifier type="doi">10.1038/s41598-025-92720-3</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-626932</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">24.03.2025</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Heydar Habibimarkani</author>
    <author>Sarah-Luise Abram</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Carsten Prinz</author>
    <author>Mario Sahre</author>
    <author>Vasile-Dan Hodoroaba</author>
    <author>Jörg Radnik</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Fe-Ni oxide</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>OER</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Catalytic performance</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cyclic voltammetry</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="ddc" number="621">Angewandte Physik</collection>
    <collection role="institutes" number="">1 Analytische Chemie; Referenzmaterialien</collection>
    <collection role="institutes" number="">1.2 Biophotonik</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.1 Oberflächen- und Dünnschichtanalyse</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Energie</collection>
    <collection role="themenfelder" number="">Elektrische Energiespeicher und -umwandlung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/62693/s41598-025-92720-3.pdf</file>
  </doc>
  <doc>
    <id>60623</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>8</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>2024</volume>
    <type>article</type>
    <publisherName>Wiley-VCH</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">The Tetrapyrollic Motif in Nitrogen Doped Carbons and M-N-C Electrocatalysts as Active Site in the Outer-Sphere Mechanism of the Alkaline Oxygen Reduction Reaction</title>
    <abstract language="eng">Development and fundamental understanding of precious-group-metal-free electrocatalysts is hampered by limitations in the quantification of the intrinsic activity of different catalytic sites and understanding the different reaction mechanisms. Comparing isomorphic nitrogen-doped carbons, Zn-N-Cs and Fe-N-Cs with the common tetrapyrrolic motif, a catalyst-independent outer-sphere rate-determining step in the alkaline oxygen reduction reaction is observed. Density functional theory (DFT) simulations on tetrapyrrolic model structures indicate the highest occupied molecular orbital (HOMO) level as a good descriptor for the catalytic activity. Contour plots suggest that the electron transfer occurs directly from the tetrapyrrolic coordination site, rather than from the metal center. Metal-free tetrapyrrolic N4 sites are discovered to be highly active oxygen reduction reaction (ORR) active sites in alkaline that reach turnover frequencies (TOF) of 0.33 and 1.84 s−1 at 0.80 and 0.75 VRHE in the order of magnitude of tetrapyrrolic Fe–N4 sites in the acidic ORR. While Zn-coordination lowers the HOMO level and therefore the catalytic activity, Fe-coordination lifts the HOMO level resulting in TOF values of 0.4 and 4 s−1 for tetrapyrrolic Fe–N4 sites at 0.90 and 0.85 VRHE, respectively. At higher mass activities, the peroxide reduction becomes rate-limiting, where highest peroxide production rates are observed for the nitrogen-doped carbon.</abstract>
    <parentTitle language="eng">Advanced Energy Materials</parentTitle>
    <identifier type="doi">https://doi.org/10.1002/aenm.202400482</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-606239</identifier>
    <identifier type="issn">1614-6832</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">29.07.2024</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>D. Menga</author>
    <author>Jian Liang Low</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>B. Paulus</author>
    <author>Tim-Patrick Fellinger</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Tetrapyrollic</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Motif</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nitrogen</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Carbons</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Alkaline Oxygen</value>
    </subject>
    <collection role="ddc" number="621">Angewandte Physik</collection>
    <collection role="institutes" number="">3 Gefahrgutumschließungen; Energiespeicher</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Energie</collection>
    <collection role="themenfelder" number="">Elektrische Energiespeicher und -umwandlung</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Wasserstoff</collection>
    <collection role="institutes" number="">3.6 Elektrochemische Energiematerialien</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/60623/Advanced Energy Materials - 2024.pdf</file>
  </doc>
  <doc>
    <id>60996</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">The versatility of X-ray absorption spectroscopy (XAS) for exploring new materials in collaborative research</title>
    <abstract language="eng">With increasing demand and environmental concerns, researchers are exploring new materials that can perform as well or better than traditional materials while reducing environmental impact. X-ray absorption spectroscopy (XAS) enables unique atom-specific tool to probe the electronic structure of materials. The BAM plays a central role in this highly collaborative research.  The BAMline, a real-life sample materials research beamline, at the Berlin Synchrotron BESSY-II, provides unique insights into materials’ electronic and chemical structure at different time and length scales. This enables real-time optimization of material properties and performance for various applications, such as energy storage and conversion, catalysis, and corrosion resistance. This talk provides an overview of the analytical methods and sample environments of the BAMline and addresses its potential for further advances in sustainable materials research.</abstract>
    <enrichment key="eventName">International symposium of radiation physics (ISRP-16)</enrichment>
    <enrichment key="eventPlace">Lisbon, Portugal</enrichment>
    <enrichment key="eventStart">01.09.2024</enrichment>
    <enrichment key="eventEnd">04.09.2024</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XAS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Time-resolved studies</value>
    </subject>
    <subject>
      <language>spa</language>
      <type>uncontrolled</type>
      <value>Operando</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Corrosion</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Electrochemistry</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Energie</collection>
    <collection role="themenfelder" number="">Elektrische Energiespeicher und -umwandlung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Degradationsmechanismen</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>63991</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Bridging Structure and Electronic State: Real-time XES–XRD Fusion for Functional Alloys</title>
    <abstract language="eng">We present a unified X-ray Emission Spectroscopy (XES) and X-ray Diffraction (XRD) approach for real-time, in situ characterization of materials, demonstrated on Co₂FeSi Heusler alloys under varied heat treatments. The combination of XES and XRD is particularly well-suited to Heusler alloys, where subtle changes in atomic ordering and electronic structure (e.g. site occupancy, hybridization, and spin state) are tightly interdependent and critical for their magnetic and transport properties. In addition, this method enables more efficient materials design by reducing experimental iterations through comprehensive structural and electronic analysis. Developed at the mySpot beamline at BESSY-II, the platform integrates (a) digital twin-based experiment planning, (b) open-source XES spectral simulations, (c) an optimized single-shot, two-element XES setup with sub-pixel resolution for enhanced energy precision, and (d) result-driven beamtime utilization. With an unprecedented synchronized XES-XRD platform, we aim to shed light on how diffusion-controlled processes in Heusler alloys and double perovskites at elevated temperatures establish the formation of specific phases with distinct structure types in real time. This, in turn, strongly impacts the functional properties of the materials under scrutiny.</abstract>
    <enrichment key="eventName">XLIV Colloquium Spectroscopicum Internationale</enrichment>
    <enrichment key="eventPlace">Ulm, Germany</enrichment>
    <enrichment key="eventStart">27.07.2025</enrichment>
    <enrichment key="eventEnd">01.08.2025</enrichment>
    <enrichment key="InvitedTalks">1</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Multimodal</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray diffraction</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Functional alloys</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
  </doc>
  <doc>
    <id>54016</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Studies of high-entropy alloys using x-ray absorption fine structure at the bamline</title>
    <abstract language="eng">BAM line is multipurpose high-energy beamline. To extend studies of multicomponent alloys using EXAFS we perform own research and user experiments requiring multiedge spectroscopy, high-temperature and chemically aggressive sample environments. Our study of multicomponent alloys and high-entropy alloys open new perspectives in understanding their reactivity, corrosion, phase transformations and local ordering.</abstract>
    <enrichment key="eventName">SPP2006: large scale facilities</enrichment>
    <enrichment key="eventPlace">Online meeting</enrichment>
    <enrichment key="eventStart">02.11.2021</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Kirill Yusenko</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Martin Radtke</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Synchrotron studies</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High-entropy alloys</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>EXAFS</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>54144</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>8</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>64</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Investigation on Vanadium Species Distribution in Nafion™ 117 after Cyclization in a Vanadium Redox Flow Battery</title>
    <abstract language="eng">The vanadium redox flow battery (VRFB) is currently a potential candidate for stationary energy storage. A major challenge is the unintended vanadium transport through the separator, which results in a fade of capacity. To overcome this issue, it is necessary to understand the transport processes in the membrane on a more fundamental level. In this work, the vanadium species distribution in Nafion™ 117 after cyclization was investigated. Two membranes, one from a charged VRFB and another from a discharged VRFB, were analyzed using ultraviolet–visible spectroscopy (UV/VIS) and X-ray absorption near edge structure spectroscopy (XANES). Little difference between the two membranes was recognizable according to the UV/VIS results. In comparison, the XANES results showed that the membrane from the charged VRFB contains more V3+ than VO2+, whereas for the discharged case, more VO2+ is present in the membrane.</abstract>
    <parentTitle language="eng">Advances in X-Ray Analysis</parentTitle>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>C. Lutz</author>
    <author>S. Hampel</author>
    <author>S. Beuermann</author>
    <author>T. Turek</author>
    <author>U. Kunz</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Martin Radtke</author>
    <author>U. E. A. Fittschen</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Synchrotron</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>BAMline</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XANES</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Vanadium redox flow battery</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>55815</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>11472</pageFirst>
    <pageLast>11484</pageLast>
    <pageNumber/>
    <edition/>
    <issue>18</issue>
    <volume>12</volume>
    <type>article</type>
    <publisherName>ACS</publisherName>
    <publisherPlace>Washington, DC</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Following adsorbed intermediates on a platinum gas diffusion electrode in H3PO3‑containing electrolytes using in situ X‑ray absorption spectroscopy</title>
    <abstract language="eng">One of the challenges of high-temperature polymer electrolyte membrane fuel cells is the poisoning of the Pt catalyst with H3PO4. H3PO4 is imbibed into the routinely used polybenzimidazole-based membranes, which facilitate proton conductivity in the temperature range of 120−200 °C. However, when leached out of the membrane by water produced during operation, H3PO4 adsorbs on the Pt catalyst surface, blocking the active sites and hindering the oxygen reduction reaction (ORR).&#13;
The reduction of H3PO4 to H3PO3, which occurs at the anode due to a combination of a low potential and the presence of gaseous H2, has been investigated as an additional important contributing factor to the observed poisoning effect. H3PO3 has an affinity toward adsorption on Pt surfaces even greater than that of H2PO4 −. In this work, we investigated the poisoning effect of both H3PO3 and H3PO4 using a half-cell setup with a gas diffusion electrode under ambient conditions. By means of in situ X-ray absorption spectroscopy, it was possible to follow the signature of different species adsorbed on the Pt nanoparticle catalyst (H, O, H2PO4 −, and H3PO3) at different potentials under ORR conditions in various electrolytes (HClO4, H3PO4, and H3PO3). It was found that H3PO3 adsorbs in a pyramidal configuration P(OH)3 through a Pt−P bond. The competition between H3PO4 and H3PO3 adsorption was studied, which should allow for a better understanding of the catalyst poisoning mechanism and thus assist in the development of strategies to mitigate this phenomenon in the future by minimizing H3PO3 generation by, for example, improved catalyst design or adapted operation conditions or changes in the electrolyte composition.</abstract>
    <parentTitle language="eng">ACS catalysis</parentTitle>
    <identifier type="doi">10.1021/acscatal.2c02630</identifier>
    <identifier type="issn">2155-5435</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">26.09.2022</enrichment>
    <author>F. G. Bruna</author>
    <author>M. Prokop</author>
    <author>T. Bystron</author>
    <author>R. Loukrakpam</author>
    <author>J. Melke</author>
    <author>C. M. S. Lobo</author>
    <author>M. Fink</author>
    <author>M. Zhu</author>
    <author>E. Voloshina</author>
    <author>M. Kutter</author>
    <author>H. Hoffmann</author>
    <author>Kirill Yusenko</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>B. Röder</author>
    <author>K. Bouzek</author>
    <author>B. Paulus</author>
    <author>C. Roth</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>H3PO4 life cycle</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XAS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ coupling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High-temperature fuel cells</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Δμ XANES</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>H3PO3</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="ddc" number="621">Angewandte Physik</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Energie</collection>
    <collection role="themenfelder" number="">Elektrische Energiespeicher und -umwandlung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Degradationsmechanismen</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>51719</id>
    <completedYear/>
    <publishedYear>2020</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>229176</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>483</volume>
    <type>article</type>
    <publisherName>Elsevier B.V.</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Evidence for redox reactions during vanadium crossover inside the nanoscopic water-body of Nafion 117 using X-ray absorption near edge structure spectroscopy</title>
    <abstract language="eng">A major source of capacity fade of the common vanadium redox flow battery (VRFB) is the vanadium ion transport through the separator. However, different transport models disagree significantly in the diffusion coefficient for the different V species and the influence of different transport mechanisms. The underlying hypothesis of this work is that reactions inside the membrane are partly responsible for these discrepancies. Accordingly, it was investigated if redox reactions inside the nanoscopic water body of Nafion 117 can occur. X-ray absorption near edge structure spectroscopy (XANES) was used to distinguish between the different V species inside hydrated Nafion 117 and novel PVDF-based membranes. It was validated that the speciation of vanadium can be performed using the pre-edge peak energy and intensity. The experiments were performed as follows: strips of the membrane were exposed from one site to a V3+ solution (green) and from the other site to a VO2+ solution (yellow). The ions could diffuse into the membrane from both sides. A change of color of the membrane strip was observed. The blue color in the middle of the strip indicated that VO2+ was formed where V3+ and VO2+ got in contact. Using XANES this reaction inside Nafion was proven.</abstract>
    <parentTitle language="eng">Journal of Power Sources</parentTitle>
    <identifier type="doi">10.1016/j.jpowsour.2020.229176</identifier>
    <enrichment key="date_peer_review">25.03.2021</enrichment>
    <author>C. Lutz</author>
    <author>S. Hampel</author>
    <author>X. Ke</author>
    <author>S. Beuermann</author>
    <author>T. Turek</author>
    <author>U. Kunz</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Martin Radtke</author>
    <author>U. Fittschen</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>PVDF-Based membrane</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>VRFB</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Vanadium speciation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XANES</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nafion 117</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Energie</collection>
    <collection role="themenfelder" number="">Elektrische Energiespeicher und -umwandlung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
  </doc>
  <doc>
    <id>64676</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A Digital Twin Workflow for Optimizing X-ray Emission Spectroscopy (XES) Parameters in Material Science</title>
    <abstract language="eng">In this contribution, I present a digital twin-based workflow designed to optimize experimental parameters in X-ray emission spectroscopy (XES), with a focus on reproducibility, data integration, and alignment with FAIR (Findable, Accessible, Interoperable, Reusable) principles in materials science and engineering (MSE). The developed pipeline begins with automated retrieval of crystallographic information from the Materials Project database based on a given sample composition. This structural data is then used to simulate the corresponding XES spectra using FDMNES, allowing for accurate prediction of element-specific emission lines.&#13;
The simulated emission lines are fed into an X-ray tracing (XRT) module, which builds a virtual replica of the experimental setup. This digital twin environment enables predictive modeling of spectrometer performance based on geometric configurations. The optimization focuses on two key parameters: the choice of the analyzing crystal and the distance between the sample and crystal (which also defines the crystal–detector distance due to Bragg condition constraints). An active learning algorithm is employed to iteratively adjust these parameters in order to achieve a desired energy-per-pixel (E/pixel) resolution with minimal intensity loss, enabling efficient, data-driven experimental planning.&#13;
By integrating data-driven simulations with real-time optimization strategies, this workflow supports efficient experiment planning while minimizing resource consumption and human error. Furthermore, all stages of the process—from data collection and simulation to optimization and visualization—are structured to ensure traceability and interoperability, facilitating future reuse and collaborative research.&#13;
I hope this contribution aligns well with the topic “Workflows for FAIR MSE Data” and offers a concrete example of how digital twins can be harnessed to improve the design, execution, and documentation of spectroscopy experiments in the MSE domain.</abstract>
    <enrichment key="eventName">Opportunities and Challenges of FAIR Data at Photon and Neutron Facilities</enrichment>
    <enrichment key="eventPlace">Bad Honnef, Germany</enrichment>
    <enrichment key="eventStart">12.10.2025</enrichment>
    <enrichment key="eventEnd">15.10.2025</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>Cafer Tufan Cakir</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Martin Radtke</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Digital-Twin</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XES</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Optimization</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine Learning</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
</export-example>
