Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: A density functional theory study

Abstract The electrochemical reduction of CO2 on transition metal-doped Tetra-MoN2 monolayers (M/Tetra-MoN2, M = Fe, Co, Ni, Cu, Rh, Pd or Pt) has been studied based on density functional theory. It was found that the doped transition metal atom in M/Tetra-MoN2 plays an important role in the catalytic activity and reaction mechanism of CO2 reduction. Cu/Tetra-MoN2 and Pd/Tetra-MoN2 exhibited high catalytic activity, excellent methanol selectivity, and a suppressive effect for the hydrogen evolution reaction. This study not only helps to understand the mechanism of CO2 reduction, but also provides a beneficial guidance for the rational design of electrocatalysts for CO2 reduction.