FEFOS: a method to derive oxide formation energies from oxidation states

Craig, Michael John; Kleuker, Felix; Bajdich, Michal; García-Melchor, Max

doi:10.1039/D3CY00107E

Title: FEFOS: a method to derive oxide formation energies from oxidation states

Journal Article · 05 June 2023 · Catalysis Science and Technology

DOI: https://doi.org/10.1039/D3CY00107E · OSTI ID:1974096

^[1]; Kleuker, Felix ^[2]; Bajdich, Michal ^[3];

^[2]

School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin, College Green, Dublin 2, Ireland, SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA
School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin, College Green, Dublin 2, Ireland
SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA

Herein we report an interpretable, computationally efficient method to forecast formation energies from oxidation states of binary oxides from unary oxide entries in Materials Project. This new method is envisioned to guide inverse catalyst design.

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Sponsoring Organization:: USDOE

OSTI ID:: 1974096

Alternate ID(s):: OSTI ID: 1984868

Journal Information:: Catalysis Science and Technology, Journal Name: Catalysis Science and Technology Journal Issue: 11 Vol. 13; ISSN CSTAGD; ISSN 2044-4753

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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