The heterogeneous catalysis of oxygen evolution reaction (OER) has received enormous attention as an environmentally benign way of storing the energy from renewable sources in the form of pure hydrogen. While a lot of emphasis has been placed on developing new OER catalysts, our atomistic understanding of activity-stability relationships even for archetypical OER materials such as RuO2 and IrO2 remains incomplete. Herein, we focus on RuO<sub>2</sub> and IrO<sub>2</sub> as two representative and highly active catalysts to investigate how their activity and corrosion are intertwined mechanistically under the OER conditions. By employing a combination of ab initio molecular dynamics (AIMD) based free-energy simulations to examine the kinetics and mechanism of metal dissolution and the computational hydrogen electrode (CHE) calculations to study the OER thermodynamics, we demonstrate that i) OER and metal dissolution indeed share common reaction intermediates, and ii) the presence of metastable dissolution intermediates at the catalyst surface can significantly reduce the theoretical overpotential of OER. The obtained theoretical results are discussed in light of available experimental data.

Computational study of catalytic activity and dissolution of RuO2 and IrO2

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.