A high atomic utilization and excellent catalytic activity distinguish atomic dispersion catalysts from the others, which are frequently utilized in CO₂ reduction. Compared with single-atom catalysts (SACs), diatomic catalysts (DACs) have more dispersed active sites and different electronic structures, which could show different catalytic properties. Here, the CO₂ reduction reaction (CO₂RR) to C1 products process was systematically investigated for five different graphene-supported catalysts, including monatomic CuNC and ErNC, diatomic CuNC-ErNC, CuErNC-I, and CuErNC-II, using first principles calculations. Their free-energy diagrams were created, and the limit-potential /overpotential of different products were determined. It was shown that the minimum overpotential for CO₂RR to CO/CH₄ was 0.28/0.91 V on CuErNC-I(Er), to HCOOH was 1.01 V on CuErNC-I(Cu/Er), and to CH₃OH was 0.81 V on CuErNC-I(Cu), respectively. At the same time, CuErNC-I displayed better electrochemical activity than others, and CuNC-ErNC had high selectivity comparing CO₂RR with hydrogen evolution reaction (HER). This work provided a successful example to design high performance and selectivity catalysts by anchoring metal dimers to N-doped graphene substrates.

高原子利用率和优异的催化活性使原子分散催化剂区别于其他常用于CO ₂还原的催化剂。与单原子催化剂（SAC）相比，双原子催化剂（DAC）具有更分散的活性位点和不同的电子结构，从而表现出不同的催化性能。这里，CO ₂还原反应（CO ₂使用第一原理计算，系统地研究了五种不同的石墨烯负载催化剂（包括单原子 CuNC 和 ErNC、双原子 CuNC-ErNC、CuErNC-I 和 CuErNC-II）从 RR）到 C1 产品的过程。创建了它们的自由能图，并确定了不同产品的极限电势/超电势。结果表明，CO ₂ RR在CuErNC-I(Er)上对CO/CH _{4的最小过电势为0.28/0.91 V，在CuErNC-I(Cu/Er)上对HCOOH的最小过电势为1.01 V，对CH 3} OH的最小过电势为CuErNC-I(Cu) 上分别为 0.81 V。同时，CuErNC-I表现出比其他材料更好的电化学活性，且CuNC-ErNC与CO _{2相比具有较高的选择性}RR 与析氢反应 (HER)。这项工作为通过将金属二聚体锚定到氮掺杂石墨烯基底上来设计高性能和选择性催化剂提供了成功的例子。