Effect of YRu-VO complex on the OER activity of V-shaped RuO2 Σ103 nanotwin

RuO2 is one of the most potential catalyst for oxygen evolution reaction (OER) in acidic condition. Nevertheless, there are twin boundaries, dislocation, vacancies and other defects in the experimental synthesis of catalysts, which caused lattice distortion and changed the crystal plane properties. In this study, we used density functional theory (DFT) calculation to reveal the effects of Y substituted Ru (YRu) and YRu-VO (YRu and oxygen vacancy) complex during OER in RuO2 Σ103 nanotwin (NT). Such structures exhibited that YRu caused a lower overpotential (ηOER), which is 0.41 eV. However, the Vo around the YRu atom decreases both the formation energy and the ηOER. The theoretical analysis shows that synergistic effect of these two defects could effectively enhance the electrocatalytic performance of the RuO2 Σ103 NT (110) surface structures. The d-band center of active Ru atoms on (110) surface is toward the EF. Meanwhile, the charge density difference and Bader charge of rate determination step (RDS) indicated the YRu-Vo complex effectively reducing the ηOER.