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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 combineab initiothermodynamics and molecular dynamics simulations to examine the role of compressive and tensile strain in the interplay between activity and stability of metal oxides considering RuOand IrOas 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.
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This content will become publicly available on July 4, 2026
Modified Adsorption Energies on Single-Layer IrO 2 and RuO 2 Films of IrO 2 –RuO 2 Heterostructures: Localized Effect of Subsurface Metal–Oxygen Ligands
- Award ID(s):
- 2102211
- PAR ID:
- 10616553
- Publisher / Repository:
- ACS Catalysis
- Date Published:
- Journal Name:
- ACS Catalysis
- Volume:
- 15
- Issue:
- 13
- ISSN:
- 2155-5435
- Page Range / eLocation ID:
- 11134 to 11149
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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