Dual transition-metal atoms doping: an effective route to promote the ORR and OER activity on MoTe2

Abstract

Dual-atom catalysts (DACs) have attracted growing research interest recently because of their higher metal atom loading and more flexible active sites compared to single-atom catalysts (SACs). Transitional metal dichalcogenides have been regarded as effective substrates. However, the corresponding research in transition metal dichalcogenides is insufficient for oxygen reactions. In this work, a prototype investigation of dual transition-metal (TM) atoms doped MoTe₂ (CoM/MoTe₂, M = Fe, Co, Ni, Cu, Zn, Pd, Pt) is performed with density functional theory (DFT). The results indicate that proper dual doping configuration can effectively enhance the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalytic activity of MoTe₂ compared to single Co doping. Further research suggests that the regulated electronic property and moderated adsorption strength of reaction intermediates could help to accelerate the OER and ORR processes. This investigation provides an effective strategy for TMD-based catalysts designing by dual transition-metal atoms doping.