Strain-Dependent Activity-Stability Relations in RuO₂ and IrO₂ Oxygen Evolution Catalysts

Authors

Payal Chaudhary, University of Nebraska-Lincoln,
Alexandra Zagalskaya, University of Nebraska-Lincoln, Livermore National Laboratory
Herbert Over, Justus Liebig University
Vitaly Alexandrov, University of Nebraska - LincolnFollow

Date of this Version

2024

Document Type

Article

Citation

ChemElectroChem 2024, 11, e202300659. doi.org/10.1002/celc.202300659

Comments

Open access.

Abstract

Strain engineering is an effective strategy in modulating activity of electrocatalysts, but the effect of strain on electrochemical stability of catalysts remains poorly understood. In this work, we combine ab initio thermodynamics and molecular dynamics simulations to examine the role of compressive and tensile strain in the interplay between activity and stability of metal oxides considering RuO₂ and IrO₂ as exemplary catalysts. We reveal that although compressive strain leads to improved activity via the adsorbate-evolving mechanism of the oxygen evolution reaction, even small strains should substantially destabilize these catalysts promoting dissolution of transition metals. In contrast, our results show that the metal oxides requiring tensile strain to promote their catalytic activity may also benefit from enhanced stability. Importantly, we also find that the detrimental effect of strain on electrochemical stability of atomically flat surfaces could be even greater than that of surface defects.