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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>
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    <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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      <value>Surfaces</value>
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      <language>eng</language>
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      <value>General Energy</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Electronic</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Coatings and Films</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Optical and Magnetic Materials</value>
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    <title language="eng">Template-free synthesis of mesoporous, amorphous transition metal phosphate materials</title>
    <abstract language="eng">We present how mesoporosity can be engineered in transition metal phosphate (TMPs) materials in a template-free manner. The method involves a transformation of a precursor metal phosphate phase, called M-struvite (NH4MPO4·6H2O, M = Mg2+, Ni2+, Co2+, NixCo1-x2+). It relies on the thermal decomposition of crystalline M-struvite precursors to an amorphous and simultaneously mesoporous phase, which forms while degassing of NH3 and H2O. The temporal evolution of mesoporous frameworks and the response of the metal coordination environment were followed with in-situ and ex-situ scattering and diffraction, as well as X -ray spectroscopy. Despite sharing the same precursor struvite structure, different amorphous and mesoporous structures were obtained depending on the involved transition metal. We highlight the systematic differences in absolute surface area, pore shape, pore size, and phase transitions depending on a metal cation present in the analogous M-struvites. The amorphous structures of thermally decomposed Mg-, Ni- and NixCo1-x-struvites exhibit high surface areas and pore volumes (240 m²g-1 and 0.32 cm-3 g-1 for Mg and 90 m²g-1 and 0.13 cm-3 g-1 for Ni). We propose that the low-cost, environmentally friendly M-struvites could be obtained as recycling products from industrial and agricultural wastewaters. These waste products could be then upcycled into mesoporous TMPs through a simple thermal treatment for further applications, for instance, in (electro)catalysis.</abstract>
    <parentTitle language="eng">Nanoscale</parentTitle>
    <identifier type="doi">10.1039/D2NR05630E</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-569503</identifier>
    <identifier type="issn">2040-3364</identifier>
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    <author>Stephanos Karafiludis</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Christian Heinekamp</author>
    <author>Glen Jacob Smales</author>
    <author>Vasile-Dan Hodoroaba</author>
    <author>J. E. ten Elshof</author>
    <author>Franziska Emmerling</author>
    <author>Tomasz Stawski</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Struvite</value>
    </subject>
    <subject>
      <language>eng</language>
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      <value>Pphosphates</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Transition metal</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In-situ SAXS/WAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mesoporosity</value>
    </subject>
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  <doc>
    <id>57586</id>
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    <title language="deu">Thermally processed Ni-and Co-struvites as functional materials for proton conductivity</title>
    <abstract language="eng">We present how mesoporosity can be engineered in transition metal phosphate (TMPs) materials in a template-free manner. The method involves the transformation of a precursor metal phosphate phase, called M-struvite (NH4MPO4·6H2O, M = Mg2+, Ni2+, Co2+, NixCo1−x2+). It relies on the thermal decomposition of crystalline M-struvite precursors to an amorphous and simultaneously mesoporous phase, which forms during degassing of NH3 and H2O. The temporal evolution of mesoporous frameworks and the response of the metal coordination environment were followed by in situ and ex situ scattering and diffraction, as well as X-ray spectroscopy. Despite sharing the same precursor struvite structure, different amorphous and mesoporous structures were obtained depending on the involved transition metal. We highlight the systematic differences in absolute surface area, pore shape, pore size, and phase transitions depending on the metal cation present in the analogous M-struvites. The amorphous structures of thermally decomposed Mg-, Ni- and NixCo1−x-struvites exhibit high surface areas and pore volumes (240 m2 g−1 and 0.32 cm−3 g−1 for Mg and 90 m2 g−1 and 0.13 cm−3 g−1 for Ni). We propose that the low-cost, environmentally friendly M-struvites could be obtained as recycling products from industrial and agricultural wastewaters. These waste products could be then upcycled into mesoporous TMPs through a simple thermal treatment for further application, for instance in (electro)catalysis.</abstract>
    <parentTitle language="deu">Dalton Transactions</parentTitle>
    <identifier type="doi">10.1039/D3DT00839H</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-575862</identifier>
    <identifier type="issn">1477-9226</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Stephanos Karafiludis</author>
    <author>Biswajit Bhattacharya</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Friedrich Fink</author>
    <author>Ines Feldmann</author>
    <author>J. E. ten Elshof</author>
    <author>Franziska Emmerling</author>
    <author>Tomasz Stawski</author>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>Struvite</value>
    </subject>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>Phosphates</value>
    </subject>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>Transition metals</value>
    </subject>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>Proton conductivity</value>
    </subject>
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    <file>https://opus4.kobv.de/opus4-bam/files/57586/d3dt00839h.pdf</file>
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    <id>57915</id>
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    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <pageNumber/>
    <edition/>
    <issue>30</issue>
    <volume>25</volume>
    <type>article</type>
    <publisherName>CrystEngComm</publisherName>
    <publisherPlace>London</publisherPlace>
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    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">Phase stability studies on transition metal phosphates aided by an automated synthesis</title>
    <abstract language="eng">Transition metal phosphates (TMPs) have attracted interest as materials for (electro-) catalysis, and electrochemistry due to their low-cost, stability, and tunability. In this work, an automated synthesis platform was used for the preparation of transition metal phosphate crystals to efficiently explore the multidimensional parameter space, determining the phase selection, crystal sizes, shapes. By using X-ray diffraction and spectroscopy-based methods and electron microscopy imaging, a complete characterization of the phase stability fields, phase transitions, and crystal morphology/sizes was achieved. In an automated three-reactant synthesis, the individual effect of each reactant species NH4+, M2+, and PO43- on the formation of transition metal phosphate phases: M-struvite NH4MPO4·6H2O, M-phosphate octahydrate M3(PO4)2·8H2O with M = Ni, Co and an amorphous phase, was investigated. The NH4+ concentration dictates the phase composition, morphology, and particle size in the Ni-system (crystalline Ni-struvite versus amorphous Ni-PO4 phase), whereas in the Co-system all reactant species - NH4+, Co2+, and PO43- - influence the reaction outcome equivalently (Co-struvite vs. Co-phosphate octahydrate). The coordination environment for all crystalline compounds and of the amorphous Ni-PO4 phase was resolved by X-ray absorption spectroscopy, revealing matching characteristics to its crystalline analogue, Ni3(PO4)2·8H2O. The automated synthesis turned out to be significantly advantageous for the exploration of phase diagrams due to its simple modularity, facile traceability, and enhanced reproducibility compared to a typical manual synthesis.</abstract>
    <parentTitle language="eng">Royal Society of Chemistry (RSC)</parentTitle>
    <identifier type="doi">10.1039/D3CE00386H</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-579151</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">07.08.2023</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Stephanos Karafiludis</author>
    <author>T. W. Ryll</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Franziska Emmerling</author>
    <author>Tomasz Maciej Stawski</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Automated synthesis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase diagrams</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Transition metals</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phosphates</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Local structure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Struvite</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 für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/57915/d3ce00386h.pdf</file>
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  <doc>
    <id>58224</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>11224</pageFirst>
    <pageLast>11227</pageLast>
    <pageNumber/>
    <edition/>
    <issue>75</issue>
    <volume>59</volume>
    <type>article</type>
    <publisherName>RSC</publisherName>
    <publisherPlace>Cambridge</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">An amorphous Lewis-acidic zirconium chlorofluoride as HF shuttle: C–F bond activation and formation</title>
    <abstract language="eng">An exceptional HF transfer reaction by C–F bond activation of fluoropentane and a subsequent hydrofluorination of alkynes at room temperature is reported. An amorphous Lewis-acidic Zr chlorofluoride serves as heterogeneous catalyst, which is characterised by an eightfold coordination environment at Zr including chlorine atoms. The studies are seminal in establishing sustainable fluorine chemistry.</abstract>
    <parentTitle language="eng">Chemical Communications</parentTitle>
    <identifier type="doi">10.1039/D3CC03164K</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-582249</identifier>
    <identifier type="issn">1359-7345</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">13.09.2023</enrichment>
    <licence>Creative Commons - CC BY-NC - Namensnennung - Nicht kommerziell 4.0 International</licence>
    <author>Christian Heinekamp</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>M. Ahrens</author>
    <author>T. Braun</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>ZCF</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Heterogeneous catalysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>C-F bond activation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>HF-shuttle</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 für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/58224/ChemComm_HF_Transfer.pdf</file>
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  <doc>
    <id>58492</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>4</pageLast>
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    <type>article</type>
    <publisherName>Royal Society of Chemistry (RSC)</publisherName>
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    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">Time-, space- and energy-resolved &lt;i&gt;in situ&lt;/i&gt; characterization of catalysts by X-ray absorption spectroscopy</title>
    <abstract language="eng">A novel setup for dispersive X-ray absorption spectroscopy (XAS) with simultaneous resolution of space, time and energy for in situ characterization of solid materials is demonstrated.</abstract>
    <parentTitle language="eng">Chemical Communications</parentTitle>
    <identifier type="doi">10.1039/d3cc03277a</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-584924</identifier>
    <identifier type="issn">1359-7345</identifier>
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Chem."}],"container-title":["Chemical Communications"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2023\/CC\/D3CC03277A","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,21]],"date-time":"2023-09-21T06:52:00Z","timestamp":1695279120000},"score":1,"resource":{"primary":{"URL":"http:\/\/xlink.rsc.org\/?DOI=D3CC03277A"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023]]},"references-count":49,"URL":"http:\/\/dx.doi.org\/10.1039\/d3cc03277a","relation":{},"ISSN":["1359-7345","1364-548X"],"issn-type":[{"value":"1359-7345","type":"print"},{"value":"1364-548X","type":"electronic"}],"subject":["Materials Chemistry","Metals and Alloys","Surfaces, Coatings and Films","General Chemistry","Ceramics and Composites","Electronic, Optical and Magnetic Materials","Catalysis"],"published":{"date-parts":[[2023]]}}}</enrichment>
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    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">05.10.2023</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Stefan Peters</author>
    <author>Benny Kunkel</author>
    <author>Cafer Tufan Cakir</author>
    <author>Anke Kabelitz</author>
    <author>Steffen Witte</author>
    <author>Thomas Bernstein</author>
    <author>Stephan Bartling</author>
    <author>Martin Radtke</author>
    <author>Franziska Emmerling</author>
    <author>Ali Mohamed Abdel-Mageed</author>
    <author>Sebastian Wohlrab</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Dispersive XAS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Catalysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Structure analysis</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="institutes" number="">9 Komponentensicherheit</collection>
    <collection role="institutes" number="">9.2 Versuchsanlagen und Prüftechnik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
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    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
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  <doc>
    <id>57824</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>22</pageLast>
    <pageNumber/>
    <edition/>
    <issue>24</issue>
    <volume>158</volume>
    <type>article</type>
    <publisherName>AIP Publishing</publisherName>
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    <title language="eng">BAMline - A real-life sample materials research beamline</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. The BAMline, a real-life sample materials research beamline, provides unique insights into materials’ electronic and chemical structure at different time and length scales. The beamline specializes in x-ray absorption spectroscopy, x-ray fluorescence spectroscopy, and tomography experiments. This enables real-time optimization of material properties and performance for various applications, such as energy transfer, energy storage, catalysis, and corrosion resistance. This paper gives an overview of the analytical methods and sample environments of the BAMline, which cover non-destructive testing experiments in materials science, chemistry, biology, medicine, and cultural heritage. We also present our own synthesis methods, processes, and equipment developed specifically for the BAMline, and we give examples of synthesized materials and their potential applications. Finally, this article discusses the future perspectives of the BAMline and its potential for further advances in sustainable materials research.</abstract>
    <parentTitle language="eng">The Journal of Chemical Physics</parentTitle>
    <identifier type="doi">10.1063/5.0157194</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">03.07.2023</enrichment>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Martin Radtke</author>
    <author>Kirill Yusenko</author>
    <author>Tomasz Stawski</author>
    <author>Anicó Kulow</author>
    <author>Cafer Tufan Cakir</author>
    <author>Bettina Röder</author>
    <author>Christoph Naese</author>
    <author>Ralf Britzke</author>
    <author>Michael Sintschuk</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Extended X-ray absorption fine structure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Energy storage</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Environmental impacts</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nondestructive testing techniques</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray fluorescence spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Corrosion</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Near edge X-ray absorption fine structure spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray absorption spectroscopy</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>
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    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="institutes" number="">8 Zerstörungsfreie Prüfung</collection>
    <collection role="institutes" number="">8.5 Röntgenbildgebung</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="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>57823</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>4810</pageFirst>
    <pageLast>4818</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>95</volume>
    <type>article</type>
    <publisherName>ACS Publications</publisherName>
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    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">Exploring the Depths of Corrosion: A Novel GE-XANES Technique for Investigating Compositionally Complex Alloys</title>
    <abstract language="eng">In this study, we propose the use of nondestructive, depth-resolved, element-specific characterization using grazing exit X-ray absorption near-edge structure spectroscopy (GE-XANES) to investigate the corrosion process in compositionally complex alloys (CCAs). By combining grazing exit X-ray fluorescence spectroscopy (GE-XRF) geometry and a pnCCD detector, we provide a scanning-free, nondestructive, depth-resolved analysis in a sub-micrometer depth range, which is especially relevant for layered materials, such as corroded CCAs. Our setup allows for spatial and energy-resolved measurements and directly extracts the desired fluorescence line, free from scattering events and other overlapping lines. We demonstrate the potential of our approach on a compositionally complex CrCoNi alloy and a layered reference sample with known composition and specific layer thickness. Our findings indicate that this new GE-XANES approach has exciting opportunities for studying surface catalysis and corrosion processes in real-world materials.</abstract>
    <parentTitle language="eng">Analytical Chemistry</parentTitle>
    <identifier type="doi">10.1021/acs.analchem.3c00404</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">03.07.2023</enrichment>
    <author>Cafer Tufan Cakir</author>
    <author>T. Piotrowiak</author>
    <author>Uwe Reinholz</author>
    <author>A. Ludwig</author>
    <author>Franziska Emmerling</author>
    <author>C. Streli</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Martin Radtke</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Degradation mechanisms</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grazin exit XANES</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Depth resolved XANES</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Compositional complex alloys</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Corrosion</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="">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>58073</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>21970</pageFirst>
    <pageLast>21980</pageLast>
    <pageNumber/>
    <edition/>
    <issue>33</issue>
    <volume>25</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry (RSC)</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">New insights into pertinent Fe-complexes for the synthesis of iron via the instant polyol process</title>
    <abstract language="eng">Chemically synthesized iron is in demand for biomedical applications due to its large saturation magnetization compared to iron oxides. The polyol process, suitable for obtaining Co and Ni particles and their alloys, is laborious in synthesizing Fe. The reaction yields iron oxides, and the reaction pathway remains unexplored. This study shows that a vicinal polyol, such as 1,2-propanediol, is suitable for obtaining Fe rather than 1,3-propanediol owing to the formation of a reducible Fe intermediate complex. X-ray absorption spectroscopy analysis reveals the ferric octahedral geometry and tetrahedral geometry in the ferrous state of the reaction intermediates in 1,2-propanediol and 1,3-propanediol, respectively. The final product obtained using a vicinal polyol is Fe with a γ-Fe2O3 shell, while the terminal polyol is favourable for Fe3O4. The distinct Fe–Fe and Fe–O bond lengths suggest the presence of a carboxylate group and a terminal alkoxide ligand in the intermediate of 1,2-propanediol. A large Fe–Fe bond distance suggests diiron complexes with bidentate carboxylate bridges. Prominent high-spin and low-spin states indicate the possibility of transition, which favors the reduction of iron ions in the reaction using 1,2-propanediol.</abstract>
    <parentTitle language="eng">Physical Chemistry Chemical Physics</parentTitle>
    <identifier type="doi">10.1039/D3CP01969A</identifier>
    <identifier type="issn">1463-9076</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">16.08.2023</enrichment>
    <author>S. K. Somasundaram</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Franziska Emmerling</author>
    <author>S. Krishnan</author>
    <author>K. Senthilkumar</author>
    <author>R.J. Joseyphus</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XAS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticle</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>
    <collection role="institutes" number="">6.0 Abteilungsleitung und andere</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
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    <publishedYear>2023</publishedYear>
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    <language>eng</language>
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    <pageLast/>
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    <issue/>
    <volume/>
    <type>poster</type>
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    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Characterization of Solid-State Complexes by XAS</title>
    <abstract language="eng">Atomically dispersed metal-nitrogen doped carbons (M-N-C) are&#13;
promising catalysts for the activation of small molecules such as O2&#13;
and CO2. These single atom catalysts (SAC) operate at the interface&#13;
between homogenous and heterogenous catalysts. Currently, many&#13;
examples of M-N-C are known with good oxygen reduction reaction&#13;
activity but lacking a controlled synthesis of the specific active sites of&#13;
the precatalyst. Recently, our group facilitated the synthesis of pure&#13;
pyrrolic M-N4 sites using Zn ions as imprinters.[1] These amorphous&#13;
materials obtained by active site imprinting method are characterized&#13;
at the BAMline (Bessy II) by X-ray absorption spectroscopy (XAS).&#13;
In-situ/operando measurements will be crucial in future work for a&#13;
better understanding of the dynamic changes of the active site.</abstract>
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    <enrichment key="eventPlace">Sao Paulo, Brazil</enrichment>
    <enrichment key="eventStart">06.03.2023</enrichment>
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    <author>Simon Dietzmann</author>
    <author>Asad Mehmood</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Franziska Emmerling</author>
    <author>Tim-Patrick Fellinger</author>
    <author>A. Thomas</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Solid-State Complexes</value>
    </subject>
    <collection role="ddc" number="621">Angewandte Physik</collection>
    <collection role="institutes" number="">3 Gefahrgutumschließungen; Energiespeicher</collection>
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    <collection role="literaturgattung" number="">Präsentation</collection>
    <collection role="institutes" number="">3.6 Elektrochemische Energiematerialien</collection>
  </doc>
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