Electrocatalytic CO₂ reduction (CO₂RR) into value‐added energy carriers is of utmost importance due to rising emissions of CO₂ and depleting energy resource. The search and design of effective, stable, and low‐cost electrocatalysts are crucial but face huge challenges. Here, the potential of copper dimer anchored in g‐CN (Cu₂@CN) monolayer as electrocatalyst for CO₂RR is systematically evaluated by means of density functional theory calculations. The computational results indicate that the Cu₂@CN monolayer possesses superior catalytic activity for the conversion of CO₂ to HCOOH and C₂H₄ with low limiting potential (−0.16 and −0.52 V, respectively), outperforming the corresponding single‐atom counterpart (Cu@CN). Considering the myriad of unexplored dimers anchored in/on g‐CN monolayer and their potential catalytic applications, this work provides a useful guidance for future studies.

中文翻译：

---

g-CN单层中锚固的铜二聚体作为一种高效的CO2还原反应电催化剂：计算研究

由于增加的CO ₂排放量和消耗的能源，将电催化将CO ₂还原（CO ₂ RR）转化为增值能量载体至关重要。寻找，设计有效，稳定和低成本的电催化剂至关重要，但面临巨大挑战。在这里，通过密度泛函理论计算系统地评估了锚定在g-CN（Cu ₂ @CN）单层中作为CO ₂ RR电催化剂的铜二聚体的潜力。计算结果表明，Cu ₂ @CN单层具有优异的催化活性，可将CO ₂转化为HCOOH和C ₂ H ₄具有较低的极限电位（分别为-0.16和-0.52 V），性能优于相应的单原子对应物（Cu @ CN）。考虑到锚定在g-CN单层中/上的大量未探索的二聚体及其潜在的催化应用，这项工作为将来的研究提供了有用的指导。