Probing the origin of transition metal carbide VC for oxygen reduction reaction: A DFT study

The development of oxygen reduction reaction (ORR) electrocatalysts with high activity, high stability and low-cost is still a grand challenge. Transition metal carbides (TMCs)-based catalysts have been reported as one species of oxygen reduction reaction (ORR), oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) trifunctional catalyst with high efficient and favorable stability. Particularly, TMCs exhibit excellent ORR activity in electrochemical catalysis, even be profitable comparable with Pt in some situations, but the clarification of the intrinsic catalytic mechanism of VC remains a challenge. Herein, the potential performance of VC system on the ORR by using the first-principles calculation method based on density functional theory and quantum mechanics. The results showed that both end-on and side-on adsorptions on the surface of VC system all possess have satisfactory ORR catalytic activity. In this study, our work proposed a reasonable design scheme for the development of multifunctional electrocatalysts with the conversion and storage of renewable energy, and provided a new possibility for the application of TMCs.