TY - JOUR
A1 - Altmann, Korinna
A1 - Wimmer, Lukas
A1 - Alcolea-Rodriguez, Victor
A1 - Waniek, Tassilo
A1 - Wachtendorf, Volker
A1 - Matzdorf, Kay
A1 - Ciornii, Dmitri
A1 - Fengler, Petra
A1 - Milczewski, Frank
A1 - Otazo-Aseguinolaza, Itziar
A1 - Ferrer, Manuel
A1 - Bañares, Miguel A.
A1 - Portela, Raquel
A1 - Dailey, Lea Ann
T1 - Quality-by-design and current good practices for the production of test and reference materials for micro- and nano-plastic research
N2 - Understanding the environmental and human health impacts of micro- and nanoplastic pollutants is currently a high priority, stimulating intensive methodological research work in the areas of sampling, sample preparation and detection as well as intensive monitoring and testing. It is challenging to identify and quantify microplastics in complex organic matrices and concepts for nanoplastic detection are still in their infancy. All analytical techniques employed in studying micro- and nanoplastics require suitable reference materials for validation measurements, with requirements as diverse as the analytical tools used, ranging from different polymer types, size distributions and shapes of the material to the concentrations employed in different experimental set ups (ng to g amounts). The aim of this manuscript is to outline current good practices for small-scale laboratory production and characterization of suitable test and reference materials. The focus is placed on top-downfragmentation methods as well as bottom-up precipitation methods. Examples using polyethylene, polypropylene, polystyrene and polyethylene terephthalate with size distribution classes of mainly 10–1000, 1–10 and <1 μm particles will be provided. Experiences and suggestions on how to produce well-characterized micro- and nano-plastics for internal research needs will ensure that studies using the materials have robust and informative outcomes.
KW - Mmicroplastics
KW - Nanoplastics
KW - Reference materials
KW - Standard validation method
PY - 2025
DO - https://doi.org/10.1016/j.jhazmat.2025.139595
SN - 0304-3894
VL - 497
SP - 1
EP - 20
PB - Elsevier B.V.
AN - OPUS4-63958
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Tuma, Dirk
A1 - Mady, A. H.
A1 - Baynosa, M. L.
A1 - Saad, M.
A1 - Dhakal, G.
A1 - Kim, W. K.
A1 - Shim, Jae-Jin
T1 - Morphology-engineered hollow NiTiO₃/C–Ag/Ag₃PO₄ S-scheme heterojunction photocatalyst: mechanistic insights into sunlight-driven tetracycline degradation
N2 - Tetracycline (TCH), a widely used antibiotic, persists in aquatic and terrestrial environments, posing ecological risks and accelerating antibiotic resistance. To address this, we report a hollow-structured NiTiO₃/C–Ag/Ag₃PO₄ (NT/C–AAP)
photocatalyst—the first hollow-type nickel titanate—synthesized via a self-template solvothermal route followed by photodeposition. The catalyst integrates key design strategies—hollow architecture, oxygen vacancies, carbon coating, and an S-scheme heterojunction—to optimize photocatalytic performance. The hollow structure enhances light harvesting via internal scattering, oxygen vacancies facilitate O2 adsorption and superoxide (O₂•⁻) generation, and the S-scheme heterojunction effectively suppresses electron–hole recombination while preserving strong redox potential. NT/C–AAP achieved 96% TCH degradation within 1 h and 82% mineralization in 3 h under solar light, far exceeding core–shell (18%) and aggregated (47%) NiTiO₃-based catalysts. Complete removal was realized within 40 min under 400 W visible light. The catalyst maintained 96% activity after five cycles, confirming excellent durability. Compared with previously reported NiTiO₃ photocatalysts, NT/C–AAP delivered a 50–400% performance enhancement arising from its engineered hollow structure and improved electronic properties. Mechanistic studies identified O₂•⁻ and •OH radicals as dominant species, validating the role of morphology and interface engineering in directing charge separation and redox activity. Additionally, a catalyst performance index was proposed to facilitate comparison across diverse conditions. Overall, this work introduces a novel, durable photocatalyst that links structural design to functional performance and demonstrates strong potential for practical environmental remediation.
KW - Heterojunction photocatalyst
KW - Photodegradation
KW - Tetracycline
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655946
DO - https://doi.org/10.1007/s42114-025-01600-x
SN - 2522-0128
VL - 9
IS - 2
SP - 1
EP - 19
PB - Springer Nature
CY - London
AN - OPUS4-65594
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Schwibbert, Karin
A1 - de Eulate Pérez, Elisa García
A1 - Wen, Keqing
A1 - Voss, Heike
A1 - Thiele, Dorothea
A1 - Richter, Anja M.
A1 - Bonse, Jörn
T1 - Escherichia coli repellence via laser-induced periodic surface structures (LIPSS) on titanium: Critical role of biofilm-associated gene expression
N2 - The inconsistency in the observed bacteria-repellent effects of laser-induced surface textures remains a subject of scientific debates. With E. coli TG1 as test strain, we performed biofilm formation assays on ultrashort pulse laser textured titanium. Samples covered with low spatial frequency LIPSS (LSFL) of periods around 750 nm or with high spatial frequency LIPSS (HSFL) featuring smaller periods around 100 nm were processed on polished samples. While LSFL significantly reduce the number of adhering bacteria compared to the polished reference, HSFL do not. Simultaneously, we concentrate our study on bacterial strategies employed for biofilm formation, that is the transcription of the biofilm-associated genes csgB, involved in primary adhesion to a surface, and wza, participating in biofilm maturation. Promoter regions of these genes were cloned into a promotor probe plasmid with the green fluorescent protein GFP+ as reporter and transferred into the test strain. As indicated by the fluorescence intensity of the reporter protein, among the bacteria colonizing LSFL-covered areas, a markedly higher proportion of cells transcribing csgB or wza were detected, compared to the bacterial populations colonizing the polished or HSFL-covered areas. To our knowledge, this is the first study indicating that the antifouling effect of LSFL topographies can be counteracted when bacteria activate biofilm-associated genes.
KW - Laser-induced periodic surface structures (LIPSS)
KW - Titanium
KW - Biofilm
KW - Antifouling
KW - Gene expression
KW - Fluorescence microscopy
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655572
DO - https://doi.org/10.1016/j.apsusc.2026.166363
SN - 0169-4332
VL - 730
SP - 1
EP - 9
PB - Elsevier B.V.
AN - OPUS4-65557
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Božičević, Lucija
A1 - Altmann, Korinna
A1 - Hildebrandt, Jana
A1 - Knigge, Xenia
A1 - Vrček, Valerije
A1 - Peranić, Nikolina
A1 - Kalcec, Nikolina
A1 - Vinkovic Vrcek, Ivana
T1 - Estrogenic activity of plastic nanoparticles mixture under in vitro settings
N2 - The plastic value chain, central part of modern living, caused environmental pollution and bioaccumulation of plastic nanoparticles (PNPs). Their ubiquitous presence in different environmental and biological compartments has become a serious threat to human health and ecosystems. Frequently used plastic materials such as polypropylene (PP), polystyrene (PS) and polyethylene (PE) have been detected in the form of PNPs in the food chain, soil, water and air, as well as in human feces and blood. In this study, we aimed to provide novel insights in endocrine disrupting properties of PNPs using in vitro estrogen receptor (ER) transactivation assay. The effects of PP-NPs, PE-NPs and PS-NPs and their mixture on T47D-KBluc cell line stably transfected with luciferase as reporter enzyme was evaluated by means of cytotoxicity, cellular uptake and ER activation. Tested dose range for PNPs was 0.001 – 10 mg/L. Both cellular uptake and cytotoxicity for all PNPs was found to be dose-dependent. Only the highest dose of PP-NPs and PE-NPs induced apoptosis and cell death, while PS-NPs were not cytotoxic in tested dose range. For tested concentrations, PP-NPs and PE-NPs showed significant agonistic activity on ER, while PS-NPs cannot be considered ER active. When, applied as mixture, PNP demonstrated additive toxicity effects compared to the effect of each individual PNPs. Additivity was also observed for ER agonistic effect of PNPs mixture according to the benchmark dose-addition modelling approach. This study provides missing science-based evidence on endocrine disrupting effects of PE-NPs, PP-NPs, PS-NPs and their mixtures and highlights the importance of considering unintentional, aggregate and combined exposure to different PNPs in risk management.
KW - Risk assessment
KW - Nanoplastics
KW - Estrogenic activity of plastic nanoparticles
PY - 2024
DO - https://doi.org/10.1039/D3EN00883E
SN - 2051-8153
VL - 11
IS - 5
SP - 2112
EP - 2126
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-59724
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Liu, Yuanbin
A1 - Zhou, Yuxing
A1 - Ademuwagun, Richard
A1 - Walterbos, Luc
A1 - George, Janine
A1 - Elliott, Stephen R.
A1 - Deringer, Volker L.
T1 - Medium-Range Structural Order in Amorphous Arsenic
N2 - Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned potentials derived using automated workflows. Our simulations accurately reproduce the experimental structure factor of a-As, especially the first sharp diffraction peak (FSDP), which is a signature of MRO. We compare and contrast the structure of a-As with that of its lighter homologue, red amorphous phosphorus (a-P): we find that a-As has a more uniform dihedral-angle distribution, and so we confirm that its structure can be thought of as a 3-fold coordinated continuous random network in first approximation, in contrast to the more molecular-cluster-like structure of a-P. The pressure-dependent structural behaviors of a-As and a-P differ as well, and the origin of the FSDP is closely correlated with the size and spatial distribution of voids in the amorphous networks. Our work provides fundamental insights into MRO in an amorphous elemental system, and more widely it illustrates the usefulness of automation for machine-learning-driven atomistic simulations.
KW - Machine Learned Interatomic Potentials
KW - Amorphous
KW - Advanced Materials
KW - Automation
KW - Digitalisation
KW - Structure-Property- Relationships
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655952
DO - https://doi.org/10.1021/jacs.5c18688
SN - 0002-7863
SP - 1
EP - 13
PB - American Chemical Society (ACS)
AN - OPUS4-65595
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
A1 - Anker, A. S.
A1 - Annadurai, V.
A1 - Balazs, D. M.
A1 - Bienert, Ralf
A1 - Bouwman, W. G.
A1 - Breßler, Ingo
A1 - Breternitz, J.
A1 - Brok, E. S.
A1 - Bryant, G.
A1 - Clulow, A. J.
A1 - Crater, E. R.
A1 - De Geuser, F.
A1 - Del Giudice, A.
A1 - Deumer, J.
A1 - Disch, S.
A1 - Dutt, S.
A1 - Frank, K.
A1 - Fratini, E.
A1 - Garcia, P. R. A. F.
A1 - Gilbert, E. P.
A1 - Hahn, Marc Benjamin
A1 - Hallett, J.
A1 - Hohenschutz, M.
A1 - Hollamby, M.
A1 - Huband, S.
A1 - Ilavsky, J.
A1 - Jochum, J. K.
A1 - Juelsholt, M.
A1 - Mansel, B. W.
A1 - Penttilä, P.
A1 - Pittkowski, R. K.
A1 - Portale, G.
A1 - Pozzo, L. D.
A1 - Rochels, L.
A1 - Rosalie, Julian
A1 - Saloga, Patrick E. J.
A1 - Seibt, S.
A1 - Smith, A. J.
A1 - Smith, G. N.
A1 - Spiering, G. A.
A1 - Stawski, Tomasz M.
A1 - Taché, O.
A1 - Thünemann, Andreas
A1 - Toth, K.
A1 - Whitten, A. E.
A1 - Wuttke, J.
T1 - The human factor - Results of a small-angle scattering data analysis round robin
N2 - A round-robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions and two from powders. Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5% and half of the population width entries within 40%. Due to the added complexity of the structure factor, far fewer people submitted answers on the powder datasets. For those that did, half of the entries for the means and widths were within 44 and 86%, respectively. This round-robin experiment highlights several causes for the discrepancies, for which solutions are proposed.
KW - Round Robin
KW - Data analysis
KW - Small-angle scattering
KW - Nanomaterials
KW - Interlaboratory comparability
KW - Nanostructure quantification
KW - Methodology
KW - MOUSE
PY - 2023
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-587091
DO - https://doi.org/10.1107/S1600576723008324
SN - 1600-5767
VL - 56
IS - 6
SP - 1618
EP - 1629
PB - Wiley-Blackwell
CY - Oxford
AN - OPUS4-58709
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Mrkwitschka, Paul
A1 - Sahre, Mario
A1 - Corrao, Elena
A1 - Pellegrino, Francesco
A1 - Alonso, Beatriz
A1 - Zurutuza, Amaia
A1 - Radnik, Jörg
A1 - Hodoroaba, Vasile-Dan
T1 - Standardized Elemental Composition Analysis of Graphene‐Related 2D Materials (GR2M) With SEM/EDS and XPS Works Reliably
N2 - Reliable quantification of the chemical composition of graphene‐related 2D materials (GR2M) as powders and liquid suspensions is a challenging task. Analytical methods such as X‐ray photoelectron spectroscopy (XPS), inductively coupled plasma mass spectrometry (ICP‐MS), thermogravimetric analysis (TGA) and Fourier transform infrared spectroscopy (FTIR) are recommended by standardization bodies. The specific parameters to be measured are also defined, e.g., the oxygen‐to‐carbon (O/C) atomic ratio, the trace metal impurities, or the functional groups. In this contribution, for the first time, results of a systematic study on the capability of energy‐dispersive X‐ray spectroscopy (EDS) at a scanning electron microscope (SEM) to reliably quantify the O/C ratio and impurities remained from the synthesis of selected GR2M are reported. The robustness of SEM/EDS analysis is verified for various measurement conditions (different excitations and EDS detectors) and the validity of the results is tested by comparison to the established XPS analysis. Moreover, an ionic liquid is used as a reference material for the quantification of the light elements such as C, N, O and F. The study clearly demonstrates the reliability of the fast and widely available SEM/EDS as a standard method for the quantification of the elemental composition of GR2M and generally of light materials.
KW - Graphene oxide flakes
KW - Impurities
KW - O/C ratio
KW - SEM/EDS
KW - Standard
KW - XPS
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656748
DO - https://doi.org/10.1002/smll.202511283
SN - 1613-6810
SP - 1
EP - 10
PB - Wiley-VHC GmbH
AN - OPUS4-65674
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Aliyah, K.
A1 - Berger, A.
A1 - Lazaridis, T.
A1 - Appel, C.
A1 - Prehal, C.
A1 - Menzel, A.
A1 - Guizar-Sicairos, M.
A1 - Smales, Glen J.
A1 - Pauw, Brian Richard
A1 - Gasteiger, H. A.
A1 - Gubler, L.
A1 - Büchi, F. N.
A1 - Eller, J.
T1 - Impact of Microporous Layer Composition on the Water Content in the Membrane Electrode Assembly of Polymer Electrolyte Fuel Cells
N2 - Polymer electrolyte fuel cells are paramount for future emission-free mobility. One of the vital challenges for prospering commercialization of PEFCs is water management in the cells. A microporous layer (MPL) is typically positioned between the gas Diffusion layer (GDL) and the catalyst layer (CL) to boost the cell performance and facilitate water management. In this study, three different MPLs were investigated, namely, carbon black-based MPLs with different PTFE binder contents (20 wt % PTFE as a base case and 40 wt % PTFE), as well as perforated MPLs with micron-sized pores coated on the same GDL- Substrate (Freudenberg H14). The water content in the membrane, catalyst layers (CL), and MPLs was explored using operando scanning small- and wide-angle X-ray scattering (S/WAXS). At Tcell = 80 °C, relative humidity = 100%, pabs = 3 bar, the MPL with larger pores exhibits slightly higher performance than the base case, while a considerably lower cathode CL and MPL saturation levels were observed for the MPL. In contrast, the MPL with higher amounts of PTFE binder shows lower performance than the base case, with considerably higher cathode CL and MPL saturation levels. 3D representations of how the pores could be filled in the cathode CLs were obtained from operando SAXS profiles using representative structure modeling for the different materials and operating conditions.
KW - Polymer electrolyte fuel cell
KW - Catalyst layer saturation
KW - Microporous layer saturation
KW - Membrane hydration
KW - Small and wide-angle scattering
KW - MOUSE
KW - SAXS
KW - X-ray scattering
KW - Energy storage materials
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656691
DO - https://doi.org/10.1021/acsami.5c22540
SN - 1944-8244
SP - 1
EP - 17
PB - American Chemical Society (ACS)
AN - OPUS4-65669
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - El Abbassi, Abdelouahad
A1 - Krenzer, Julius
A1 - Petrov, Eugene P.
A1 - Biesen, Lukas
A1 - Vasylyeva, Vera
A1 - Merzenich, Sarah
A1 - Resch-Genger, Ute
A1 - Müller, Thomas J. J.
T1 - Aroyl-S,N-ketene acetal-triarylamine bichromophores – intramolecular energy transfer and dual emission upon induced aggregation and encapsulation
N2 - Aroyl-S,N-ketene acetal-based bichromophores are synthesized by a catalytic aryl amination and their photophysics are studied in the solid state, in ethanol–water mixtures inducing aggregation, and after encapsulation in polystyrene nanoparticles. The dye substitution pattern controls aggregation-induced emission and intramolecular energy transfer efficiency, resulting in single-band or dual fluorescence and a strong increase in fluorescence quantum yield upon particle encapsulation.
KW - Fluorescence
KW - Dye
KW - Aggregation
KW - Photophysics
KW - Enhancement
KW - White light emission
KW - Energy transfer
KW - Quantum yield
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656700
DO - https://doi.org/10.1039/d5ra09361a
SN - 2046-2069
VL - 16
IS - 11
SP - 10255
EP - 10260
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65670
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Saeed, A. M.
A1 - Saied, M. A.
A1 - Szymoniak, Paulina
A1 - Altmann, Korinna
A1 - Schönhals, Andreas
A1 - Fahmy, Alaa
T1 - High performance novel polyelectrolyte membrane consisting of polyvinyl alcohol-phenylsilanol-polypyrrole
N2 - The synthesis of composite membranes based on PVA, PPy, and sulfonated–hydrolyzed TMPS was investigated for application in proton–exchange membrane fuel cells. FT–IR confirmed the hydrolysis of TMPS through the appearance of Si–OH vibrations, disappearance of Si–O–CH3 bands, reduced CH3 stretching intensity (2840 cm− 1), and successful sulfonation of the phenyl ring (1030 cm− 1). XPS verified the introduction of sulfonic acid groups by identifying S2p peaks between 166–170 eV. Scanning electron microscopy (SEM) showed an incorporation of PPy and that the membrane morphology altered by silanol leading to an increased surface roughness and inducing phase separation in comparison to pure PVA. The PVA–PPy–Si membrane which did not undergo phase separation demonstrated improved mechanical stability (maximum stress 5.91 MPa), reduced methanol uptake (22%, lower than Nafion’s 30%), and enhanced thermal resistance compared to PVA–PPy and PVA–Si. It also exhibited a high ion–exchange capacity (1.5mmol g− 1, exceeding Nafion® at 0.9mmol g− 1 ) and a proton conductivity of 0.036 S/cm, twice that of Nafion 117. These combined properties identify the PVA–PPy–Si composite as a promising high–performance polyelectrolyte membrane for fuel cell applications.
KW - Polyelectrolyte membrane
PY - 2026
DO - https://doi.org/10.1016/j.apsusc.2026.166495
SN - 1873-5584
VL - 731
SP - 1
EP - 11
PB - Elsevier B.V.
AN - OPUS4-65627
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Fayis Kalady, Mohammed
A1 - Schultz, Johannes
A1 - Weinel, Kristina
A1 - Wolf, Daniel
A1 - Lubk, Axel
T1 - Geometry-dependent localization of surface plasmons on random gold nanoparticle assemblies
N2 - Assemblies of plasmonic nanoparticles (NPs) support hybridized modes of localized surface plasmons (LSPs), which delocalize in geometrically well-ordered arrangements. Here, the hybridization behavior of LSPs in geometrically completely disordered two-dimensional arrangements of Au NPs fabricated by an e-beam synthesis method is studied. Employing electron energy loss spectroscopy in a scanning transmission electron microscope and numerical simulations, the disorder-driven spatial and spectral localization of the coupled LSP modes that depends on the NP thickness is revealed. Below a NP thickness of 0.4 nm, localization increases toward higher hybridized LSP mode energies. In comparison, above 10 nm thickness, a decrease of localization toward higher mode energies is observed. In the intermediate thickness regime, a transition of the energy dependence of the localization between the two limiting cases, exhibiting a mode energy with minimal localization, is observed. It is shown that this behavior is mainly driven by the energy and thickness dependence of the polarizability of the individual NPs.
KW - Gold Nanoparticles
KW - Surface plasmons
KW - Electron enerdy loss spectroscopy (EELS)
KW - scanning transmission electron microscopy
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647230
DO - https://doi.org/10.1103/44nk-6bp2
SN - 2643-1564
VL - 7
IS - 043053
EP - 4
PB - American Physical Society
AN - OPUS4-64723
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Pütz, E.
A1 - Smales, Glen Jacob
A1 - Jegel, O.
A1 - Emmerling, Franziska
A1 - Tremel, W.
T1 - Tuning ceria catalysts in aqueous media at the nanoscale: how do surface charge and surface defects determine peroxidase- and haloperoxidase-like reactivity
N2 - Designing the shape and size of catalyst particles, and their interfacial charge, at the nanometer scale can radically change their performance. We demonstrate this with ceria nanoparticles. In aqueous media, nanoceria is a functional mimic of haloperoxidases, a group of enzymes that oxidize organic substrates, or of peroxidases that can degrade reactive oxygen species (ROS) such as H2O2 by oxidizing an organic substrate. We show that the chemical activity of CeO2−x nanoparticles in haloperoxidase- and peroxidaselike reactions scales with their active surface area, their surface charge, given by the ζ-potential, and their surface defects (via the Ce3+/Ce4+ ratio). Haloperoxidase-like reactions are controlled through the ζ-potential as they involve the adsorption of charged halide anions to the CeO2 surface, whereas peroxidase-like reactions without charged substrates are controlled through the specific surface area SBET. Mesoporous CeO2−x particles, with large surface areas, were prepared via template-free hydrothermal reactions and characterized by small-angle X-ray scattering. Surface area, ζ-potential and the Ce3+/Ce4+ ratio are controlled in a simple and predictable manner by the synthesis time of the hydrothermal reaction as demonstrated by X-ray photoelectron spectroscopy, sorption and ζ-potential measurements. The surface area increased with synthesis time, whilst the Ce3+/Ce4+ ratio scales inversely with decreasing ζ-potential. In this way the catalytic activity of mesoporous CeO2−x particles could be tailored selectively for haloperoxidase- and peroxidase-like reactions. The ease of tuning the surface properties of mesoporous CeO2x particles by varying the synthesis time makes the synthesis a powerful general tool for the preparation of nanocatalysts according to individual needs.
KW - SAXS
KW - Ceria
KW - Zeta potential
PY - 2022
DO - https://doi.org/10.1039/D2NR03172H
SP - 1
EP - 12
PB - Royal Society of Chemistry
AN - OPUS4-55649
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Bustamante, Joana
A1 - Ghata, Anupama
A1 - Naik, Aakash A.
A1 - Ertural, Christina
A1 - Ueltzen, Katharina
A1 - Zeier, Wolfgang G.
A1 - George, Janine
T1 - Thermal transport in Ag8T S6(T = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study
N2 - Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy applications. In this work, we studied Ag8TS6 (T = Si, Ge, Sn) argyrodite family by combining chemical-bonding analysis, lattice vibrational properties simulation, and experimental measurements to investigate their structural and thermal transport properties. Furthermore, we propose a two-channel lattice-dynamics model based on Grüneisen-derived phonon lifetimes and compare it to an approach using machine-learned interatomic potentials. Both approaches are able to predict thermal conductivity in agreement with experimental lattice thermal conductivities along the whole temperature range, highlighting their potential suitability for future high-throughput predictions. Our findings also reveal a relationship between bond heterogeneity arising from weakly bonded Ag+ ions and occupied antibonding states in Ag–S and Ag–Ag interactions and strong anharmonicity, including large Grüneisen parameters, and low sound velocities, which are responsible for the low lattice thermal conductivity of Ag8SnS6, Ag8GeS6, and Ag8SiS6. We furthermore show that thermal and ionic conductivities in all three compounds are independent of each other and can likely be tuned individually.
KW - Thermal Conductivity
KW - Ionic Conductivity
KW - Machine Learning
KW - Materials Design
KW - Microstructure
KW - Bonding Analysis
KW - Anharmonicity
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-657076
DO - https://doi.org/10.1039/D5TA08709K
SN - 2050-7488
SP - 1
EP - 13
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65707
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Miyata, Ayana
A1 - Tokuda, Shun
A1 - Kuzumoto, Mako
A1 - Lee, Guan-Sian
A1 - Yamashita, Masataka
A1 - Nishiguchi, Taichi
A1 - Negoro, Masaki
A1 - Pauw, Brian Richard
A1 - Chan, Yi-Tsu
A1 - Kanamori, Kazuyoshi
A1 - Urayama, Kenji
A1 - Sugimoto, Kunihisa
A1 - Furukawa, Shuhei
T1 - One-Dimensional van der Waals Porous Fibrils Assembled from Metal–Organic Polyhedra
N2 - Supramolecular systems exhibit collective functions that emerge from the hierarchical assembly of individual molecular building blocks. Metal−organic polyhedra (MOPs) are a class of functional supramolecular architectures with well-defined molecular geometry and an intrinsic cavity. In recent years, considerable progress has been made in assembling MOPs into extended networks to create porous solids. However, most reported MOP assemblies are limited to three-dimensional networks, which, owing to their high-dimensional connectivity, hinder effective stress dissipation and render them brittle under mechanical stress.
Here, we report the one-dimensional (1D) self-assembly of MOPs into supramolecular polymeric aerogels that combine permanent microporosity with exceptional mechanical flexibility. The reaction between amino acid-functionalized naphthalenediimide (NDI) linkers and copper salts led to the synthesis of octahedral copper-based MOPs, followed by their spontaneous self-assembly to form supramolecular gels. The corresponding aerogels converted from the gels possessed uniform 1D fibrillar networks (14.8 ± 2.2 nm in width) with intrinsic microporosity derived from individual MOP cavities. The aerogel endured 87% compressive strain without fracture, demonstrating distinct ductility. Furthermore, these fibrils in the supramolecular gels were converted to crystals after 2 weeks. Single-crystal X-ray diffraction revealed that MOPs are arranged via face-to-face interaction between octahedral MOPs to form a 1D helical chain structure. An analysis of the self-assembly process using Hansen solubility parameters unveiled that solvent conditions with high polarity and low dispersion interaction drive the formation of anisotropic assemblies. This work provides a new strategy for tailoring the mechanical properties of supramolecular materials through dimensional control of their assemblies.
KW - Aerogels
KW - Crystals
KW - Metal organic frameworks
KW - Nanofibers
KW - Solvents
KW - X-ray scattering
KW - SAXS
KW - Nanostructure
KW - Small-angle X-ray scattering
PY - 2026
DO - https://doi.org/10.1021/jacs.5c21654
SN - 0002-7863
SP - 1
EP - 13
PB - American Chemical Society (ACS)
AN - OPUS4-65776
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -