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.

基于密度泛函理论研究了过渡金属掺杂的Tetra-MoN ₂单层（M / Tetra-MoN ₂，M = Fe，Co，Ni，Cu，Rh，Pd或Pt）上CO ₂的电化学还原。发现M / Tetra-MoN ₂中掺杂的过渡金属原子在CO ₂还原的催化活性和反应机理中起着重要作用。Cu / Tetra-MoN ₂和Pd / Tetra-MoN ₂表现出高催化活性，优异的甲醇选择性和对析氢反应的抑制作用。这项研究不仅有助于了解CO ₂的机理还原，同时也为合理设计还原CO ₂的电催化剂提供了有益的指导。