A metadynamics study of water oxidation reactions at (001)-WO3/liquid-water interface
The WO 3 surface catalyst offers the acceleration of the conversion of water into oxygen and protons. In this work, we study the oxygen evolution reaction (OER) and H 2 O 2 formation as competitive reactions on the (001) WO 3 surface using stateof-the-art simulation techniques: metadynamics and ab initio molecular dynamics. We calculate the free energy surfaces of the OER and H 2 O 2 formation. This research paves the way for further investigation and improvement of efficient catalysts for water oxidation catalysis.
Authors
- Fabrizio Creazzo (ORCID: https://orcid.org/0000-0002-8099-8338)
- Sandra Luber (ORCID: https://orcid.org/0000-0002-6203-9379)
- Kevin Sivula (ORCID: https://orcid.org/0000-0002-8458-0270)
- Rangsiman Ketkaew (ORCID: https://orcid.org/0000-0001-5116-5778)
Institutions
- University of Zurich (CH)
- École Polytechnique Fédérale de Lausanne (CH)
Publication Details
- Journal
- Chem Catalysis
- Published
- 2024-08-29
- DOI
- https://doi.org/10.1016/j.checat.2024.101085
- Citations
- 7
- Primary Topic
- Electrochemical Analysis and Applications
- Type
- article
- Field-Weighted Citation Impact
- 1.21
Funders
- National Science Foundation
- Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
- Partnership for Advanced Computing in Europe AISBL
- Centro Svizzero di Calcolo Scientifico
- National Supercomputing Centre Singapore