(521ao) Strain-Dependent Activity and Stability of RuO2 and IrO2 Oxygen Evolution Catalysts.
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Fundamentals of Catalysis and Surface Science I: Catalysis over Oxides and Nitrides
Wednesday, November 8, 2023 - 9:12am to 9:30am
The oxygen evolution reaction (OER) is an important part of sustainable hydrogen production via water electrolysis. Rutile RuO2 and IrO2 are widely used electrocatalysts for OER due to their high activity and stability, which are critical factors for efficient and durable electrochemical devices.
In this study, we investigate the effects of compressive and tensile strain on both the activity and stability of rutile RuO2 and IrO2 for OER. We combine ab initio thermodynamics and molecular dynamics (AIMD) simulations to examine the effects of strain on OER mechanisms and the correlation between activity and stability in noble metal oxides. Specifically, we focus on the electronic structure descriptors to explain the obtained results.
Furthermore, we evaluate the activation barriers for transition-metal dissolution from RuO2 and IrO2 via AIMD simulations. The computational results will be discussed in light of available experimental data to provide new insights into the role of strain in electrocatalytic activity and stability.