The Screening of Homo‐ and Hetero‐Dual Atoms Anchored Graphdiyne for Boosting Electrochemical CO ₂ Reduction

Developing electrocatalysts with high catalytic performance and selectivity is crucial for electrochemical CO2 reduction reaction (CRR). There are many catalyst studies of transition metal (TM) atom doping to sp2 carbon material, such as graphene or nanotubes. On the other hand, graphdiyne (GDY) has both sp hybridization stable pores, so we can tune its interaction TM. Following successful experimental synthesis Ni GDY monolayer, CRR activity double–atom catalysts was evaluated, including homo hetero metal-Ni doped on monolayer ([email protected] where M Ti, V, Cr, Mn, Fe, Co, Ni, Cu) using density functional theory calculations. The valence-electron number center shows a strong positive correlation limiting potentials in volcano plot. [email most promising candidate converting produce CH4 remarkable low potential −0.28 which better than Ni3@GDY counterparts. excellent thermal stability ability suppress competing hydrogen evolution reaction, showing CH4.