Fe,V-co-doped C2N for electrocatalytic N2-to-NH3 conversion |
| |
作者姓名: | Zengxi Wei Jian He Yulu Yang Zhenhai Xia Yuezhan Feng Jianmin Ma |
| |
作者单位: | Advanced Catalytic Engineering Research Center of the Ministry of Education;Department of Materials Science and Engineering;Key Laboratory of Materials Processing and Mold(Zhengzhou University) |
| |
基金项目: | supported by the National Natural Science Foundation of China (Grant no. 51302079);the National Natural Science Foundation of Hunan Province (Grant no. 2017JJ1008)。 |
| |
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 heteronuclear bi-atom electrocatalyst(HBEC) for NRR. Our results revealed that compared to homonuclear bi-atom electrocatalyst(Fe_2@C_2N, V_2@C_2N), Fe, V-co-doped C_2N(Fe V@C_2N)had a smaller limiting potential of-0.17 V and could accelerate N_2-to-NH_3 conversion through the enzymatic pathway of NRR. Importantly, N–N bond length monotonically increases with increasing the Bader charges of adsorbed N_2 molecule but decreases with increasing the Bader charge difference of two adsorbed N atoms. Additionally, the Fe V@C_2N could suppress the production of H_2 by the preferential adsorption and reduction of N_2 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.
|
关 键 词: | Heteronuclear bi-atom electrocatalyst Nitrogen reduction reaction Density functional theory C2N Active center |
本文献已被 维普 等数据库收录! |