Journal article

Authors list: Chaudhary, Payal; Zagalskaya, Alexandra; Over, Herbert; Alexandrov, Vitaly

Publication year: 2023

Journal: ChemElectroChem

Volume number: 11

Issue number: 1

ISSN: 2196-0216

Open access status: Gold

DOI Link: https://doi.org/10.1002/celc.202300659

Publisher: Wiley

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 RuO and IrO 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.

Harvard Citation style: Chaudhary, P., Zagalskaya, A., Over, H. and Alexandrov, V. (2023) Strain-Dependent Activity-Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts, ChemElectroChem, 11(1), Article e202300659. https://doi.org/10.1002/celc.202300659

APA Citation style: Chaudhary, P., Zagalskaya, A., Over, H., & Alexandrov, V. (2023). Strain-Dependent Activity-Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts. ChemElectroChem. 11(1), Article e202300659. https://doi.org/10.1002/celc.202300659