A series of electrocatalysts of double transition metal atoms (Mn to Cu) supported on defective BN monolayers were investigated for the electrocatalytic CO₂ reduction (CO₂RR) using a first-principles calculation. The detailed CO₂RR mechanisms were identified based on free energy calculations. The thermodynamic results revealed that Fe dimer, Ni dimer and CuMn heteronuclear dimer anchored BN nanosheet exhibited high CO₂RR activity toward the production of CH₄. The calculated limiting potential were −0.47 V, −0.39 V and −0.61 V for Fe₂@BN, Ni₂@BN and CuMn@BN catalysts, respectively. This work opens up new designs for highly efficient and low-cost BN-based nanocomposites for CO₂RR.

支撑在有缺陷的单层BN一系列双过渡金属原子的电催化剂（锰与Cu）进行了调查的电CO ₂减少（CO ₂使用第一原理计算RR）。根据自由能计算确定了详细的CO ₂ RR机制。热力学结果表明，Fe二聚体，Ni二聚体和CuMn异核二聚体锚定的BN纳米片对CH ₄的生成表现出较高的CO ₂ RR活性。Fe ₂ @ BN，Ni ₂的计算极限电势为-0.47 V，-0.39 V和-0.61 V@BN和CuMn @ BN催化剂。这项工作为高效，低成本的基于BN的纳米复合材料用于CO ₂ RR开辟了新的设计。