Electrocatalysis of water splitting has received a lot of attention as an environmentally benign way of storing the energy from renewable sources in the form of pure hydrogen. Nevertheless, our atomic-scale understanding of the interplay between activity and stability properties remains incomplete even for archetypical oxygen evolution reaction (OER) catalysts such as RuO2 and IrO2. Herein, we will present our latest results obtained using density-functional-theory calculations on OER thermodynamics, kinetics and interfacial stability of RuO2, IrO2 and their mixtures. Specifically, we will discuss the lattice oxygen involvement in the OER and interfacial response to this process. Our results indicate an important role of interfacial water dynamics for electrochemical stability of these electrocatalysts under OER conditions. Based on our theoretical insights, we will also put forward a mechanism of surface stabilization for the mixed RuxIr1-xO2 electrocatalysts. The obtained computational results will be discussed in light of available experimental data.

Computational insights into activity-stability properties of RuxIr1-xO2 electrocatalysts

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