Effect of YRu-VO complex on the OER activity of V-shaped RuO2 S103 nanotwin

Authors：Zhao, Huining; Wu, Jingjing; Tang, Xin^*

Source：Physica B: Condensed Matter , 2022, 637: 413884.

DOI：10.1016/j.physb.2022.413884

• Oxygen evolution reaction
• RuO 2 nanotwin grain boundary
• DFT calculation
• Y R u -doping
• Oxygen vacancy

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 (Y-Ru) and Y-Ru-V-O (YRu and oxygen vacancy) complex during OER in RuO2 sigma 103 nanotwin (NT). Such structures exhibited that Y-Ru caused a lower over potential (eta OER), which is 0.41 eV. However, the V-o around the YRu atom decreases both the formation energy and the eta(OER). The theoretical analysis shows that synergistic effect of these two defects could effectively enhance the electrocatalytic performance of the RuO2 sigma 103 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-V-o complex effectively reducing the eta(OER).

• Institution
  桂林理工大学