X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6067047 | PMC |
| http://dx.doi.org/10.1038/sdata.2018.151 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Introducing Pyridone[α]-Fused BOPHYs as Red-Shifted Bright Fluorophore Potentially Useful as Non-fullerene Acceptors in Donor-Acceptor Dyads.
Inorg Chem
January 2025
Department of Chemistry University of Tennessee, Knoxville, Tennessee 37996-1600, United States.
A series of 2-pyridone[α]-fused BOPHYs - were prepared via a two-step procedure involving the preparation of enamine, followed by an intramolecular heterocyclization reaction. In addition to being fully conjugated with the BOPHY core pyridone fragment, BOPHYs and have a pyridine group connected to the BOPHY core via one- or two -CH- groups. New BOPHYs were characterized by spectroscopy as well as X-ray diffraction.
View Article and Find Full Text PDFIntervalence Charge Transfer in an Osmium(IV) Tetra(ferrocenylaryl) Complex.
Inorg Chem
January 2025
Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States.
The functional properties of tetraaryl compounds, M(aryl) (M = transition metal or group 14 element), are dictated not only by their common tetrahedral geometry but also by their central atom. The identity of this atom may serve to modulate the reactivity, electrochemical, magnetic, and optical behavior of the molecular species, or of extended materials built from appropriate tetraaryl building blocks, but this has not yet been systematically evaluated. Toward this goal, here we probe the influence of Os(IV), C, and Si central atoms on the spectroelectrochemical properties of a series of redox-active tetra(ferrocenylaryl) complexes.
View Article and Find Full Text PDFSteering the Absorption Configuration of Intermediates over Pd-Based Electrocatalysts toward Efficient and Stable CO Reduction.
J Am Chem Soc
January 2025
Department of Industrial and Systems Engineering, The Hong Kong Polytechnic University, Kowloon 999077, Hong Kong, China.
Palladium (Pd) catalysts are promising for electrochemical reduction of CO to CO but often can be deactivated by poisoning owing to the strong affinity of *CO on Pd sites. Theoretical investigations reveal that different configurations of *CO endow specific adsorption energies, thereby dictating the final performances. Here, a regulatory strategy toward *CO absorption configurations is proposed to alleviate CO poisoning by simultaneously incorporating Cu and Zn atoms into ultrathin Pd nanosheets (NSs).
View Article and Find Full Text PDFOperando Synchrotron X-Ray Absorption Spectroscopy: A Key Tool for Cathode Material Studies in Next-Generation Batteries.
Adv Sci (Weinh)
January 2025
Institute for Superconducting & Electronic Materials (ISEM), Faculty of Engineering and Information Sciences (EIS), University of Wollongong, Wollongong, NSW, 2500, Australia.
Rechargeable batteries are central to modern energy storage systems, from portable electronics to electric vehicles. The cathode material, a critical component, largely dictates a battery's energy density, capacity, and overall performance. This review focuses on the application of operando X-ray absorption spectroscopy (XAS) to study cathode materials in Li-ion, Na-ion, Li-S, and Na-S batteries.
View Article and Find Full Text PDFSize-Dependency of Electrochemically Grown Copper Nanoclusters Derived from Single Copper Atoms for the CO Reduction Reaction.
ChemSusChem
January 2025
Osaka University: Osaka Daigaku, Research Center for Solar Energy Chemistry, 1-3 Machikaneyama, Toyonaka, 560-8531, Osaka, JAPAN.
Electrochemically grown copper nanoclusters (CuNCs: < 3 nm) from single-atom catalysts have recently attracted intensive attention as electrocatalysts for CO2 and CO reduction reaction (CO2RR/CORR) because they exhibit distinct product selectivity compared with conventional Cu nanoparticles (typically larger than 10 nm). Herein, we conducted a detailed investigation into the size dependence of CuNCs on selectivity for multicarbon (C2+) production in CORR. These nanoclusters were electrochemically grown from single Cu atoms dispersed on covalent triazine frameworks (Cu-CTFs).
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!