Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions
Year: 2022
Type: article
Abstract: X-ray absorption spectroscopy (XAS) [extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous catalysis community to probe the structure and properties of the active site(s) for a diverse range of catalytic materials. However, the interpretation of the raw experimental data to derive an atomistic picture of the catalyst requires modeling and analysis; the EXAFS data are compared to a model, and a goodness of fit parameter is used to judge the best fit. This EXAFS modeling can often be nontrivial and time-consuming; overcoming or improving these limitations remains a central challenge for the community. Considering these limitations, this Perspective highlights how recent developments in analysis software, increased availability of reliable computational models, and application of data science tools can be used to improve the speed, accuracy, and reliability of EXAFS interpretation. In particular, we emphasize the advantages of combining theory and EXAFS as a unified technique that should be treated as a standard (when applicable) to identify catalytic sites and not two separate complementary methods. Building on the recent trends in the computational catalysis community, we also present a community-driven approach to adopt FAIR Guiding Principles for the collection, analysis, dissemination, and storage of XAS data. Written with both the experimental and theory audience in mind, we provide a unified roadmap to foster collaborations between the two communities.
Source: ACS Catalysis
Language: English
Subfield: Radiation
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funders: U.S. Department of Energy, National Energy Research Scientific Computing Center, Office of Science, University of California, Davis, Stanford Bio-X, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Lawrence Berkeley National Laboratory, SLAC National Accelerator Laboratory
Awards: G1079818582, G1143651532, G122673668, G1229526393, G1286236842, G1414775356, G1451874870, G1677143136, G1816284028, G1932642320, G2037563265, G2371548206, G262532246, G2857863752, G303061748, G3083819904, G365575497, G3884951186, G419881185, G4235786860, G42916606, G4501827968, G4908923434, G495301720, G498139845, G5076365615, G5296923526, G5570207115, DEVELOPING NEW MECHANISTIC INSIGHTS INTO OXIDATIVE COUPLING OF METHANE THROUGH COMBINED GAS-PHASE AND SURFACE-SENSITIVE SPECTROSCOPIES WITH SITE-ISOLATED CATALYSTS, G628751139, G654302390, G7033625475, G7313278570, G7331630580, G7354628648, G805243471, G8382000481, G911061179, G969889393
OpenAlex ID: W4307645258