过渡金属
催化作用
单层
氮气
基质(水族馆)
化学
金属
Atom(片上系统)
分子
吸附
计算化学
光化学
结晶学
物理化学
有机化学
嵌入式系统
地质学
海洋学
生物化学
计算机科学
作者
Li‐Gang Hu,Hongjuan Wang,Yaqiong Su
标识
DOI:10.1002/cphc.202200149
摘要
Converting N2 to NH3 is an essential reaction but remains a great challenge for industries. Developing more efficient catalysts for N2 reduction under mild conditions is of vital importance. In this work, double transition metal atoms (TM=Mo, W, Nb and Ru) anchored on graphdiyne monolayer (TM2 @GDY) as electrocatalysts are designed, and the corresponding reaction mechanisms of N2 electroreduction are systematically investigated by means of first-principles calculations. The results show that the double TM atoms can be strongly anchored on the acetylenic ring of GDY and Ru2 @GDY exhibits the highest catalytic activity for NRR with a maximum free energy change of 0.55 eV through the enzymatic pathway. The significant charge transfer between the substrate and the adsorbed N2 molecule is responsible for the superior catalytic activity. This work could provide a new approach for the rational design of double-atom catalysts for NRR and other related reduction reactions.
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