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

• 作者: Lakshitha Jasin Arachchige Yongjun Xu Zhongxu Dai Xiao Li Zhang Feng Wang Chenghua Sun
• 来源期刊: 材料科学技术（英文版）
• 年，卷（期）: 2021,（18）
• 页码范围: 244-251
• 页数: 8页
• 语种: 英文

摘要

Ammonia synthesis by electrochemical nitrogen reduction technique is an attractive alternative to tradi-tional 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 systemat-ically 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.