Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitrogen reduction reaction

Abstract Ammonia synthesis by electrochemical nitrogen reduction technique is an attractive alternative to traditional Haber-Bosch process. Currently, development of an efficient and effective electrocatalyst is one of the remaining key challenges. In this work, density functional theory (DFT) computations were systematically employed on double transition metal atoms (Fe, Co, Ni, Cu and Mo) anchored Graphdiyne (GDY) for nitrogen reduction reaction (NRR). The Co-Ni heteronuclear complex and Mo-Mo homonuclear complex showed the highest NRR activity while demonstrating synergistic effect of double atomic catalytic sites towards the promising NRR activity.