Single transition metal atom catalysts on defective VSeTe monolayer for efficient ORR

Abstract

Searching electrocatalysts with efficient oxygen reduction reaction (ORR) performance has been crucial to develop efficient energy storage and conversion devices. To enhance the electrocatalytic activity of Janus 2H-VSeTe monolayer, we theoretically investigated the ORR catalytic performance of single transition metal (TM) atom anchored at the Se and Te vacancy sites (TM_Se and TM_Te). Density functional theory results illustrate the Cu_Se has the lowest ORR overpotentials of 0.55 V with the potential-determining step of *OH → *, which is also confirmed by the microkinetic simulations. Based on the simulated current density, the half-wave potentials are 0.80 V for Cu_Se. These findings can provide theoretical guide for designing new ORR electrocatalysts.