Fe, V-co-doped C2N for electrocatalytic N2-to-NH3 conversion

• 作者: Zengxi Wei Jian He Yulu Yang Zhenhai Xia Yuezhan Feng Jianmin Ma
• 来源期刊: 能源化学
• 年，卷（期）: 2021,（2）
• 页码范围: 303-308
• 页数: 6页
• 语种: 英文

摘要

Designing providential catalyst is the key to drive the electrochemical nitrogen reduction reactions (NRR),which is referring to multiple intermediates and products.By means of density functional theory (DFT)calculations,we studied hetemnuclear bi-atom electrocatalyst (HBEC) for NRR.Our results revealed that compared to homonuclear bi-atom electrocatalyst (Fe2@C2N,V2@C2N),Fe,V-co-doped C2N (FeV@C2N)had a smaller limiting potential of-0.17 V and could accelerate N2-to-NH3 conversion through the enzymatic pathway of NRR.Importantly,N-N bond length monotonically increases with increasing the Bader charges of adsorbed N2 molecule but decreases with increasing the Bader charge difference of two adsorbed N atoms.Additionally,the FeV@C2N could suppress the production of H2 by the preferential adsorption and reduction of N2 molecule.Thus,the as-designed HBEC may have the outstanding electrochemical NRR performance.This work opens a new perspective for NRR by HBECs under mild conditions.