Publication

A metadynamics study of water oxidation reactions at (001)-WO3/liquid-water interface

Kevin Sivula
2024

Abstract

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.

Official source

https://infoscience.epfl.ch/entities/publication/1751a078-debf-4033-84dc-051160ec0223

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A metadynamics study of water oxidation reactions at (001)-WO3/liquid-water interface

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