A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene

被引:1
作者
Saeidi, N. [1 ]
Esrafili, M. D. [2 ]
Sardroodi, J. J. [1 ]
机构
[1] Azarbaijan Shahid Madani Univ, Dept Chem, Tabriz, Iran
[2] Univ Maragheh, Fac Sci, Dept Chem, POB 55136-553, Maragheh, Iran
关键词
Electrocatalyst; Graphene; N-2; reduction; Overpotential; DFT; DENSITY-FUNCTIONAL THEORY; AMMONIA-SYNTHESIS; NITROGEN-FIXATION; AEROBIC OXIDATION; HYDROGEN; CLUSTERS; CO; ACTIVATION; ELECTROCATALYST; ADSORPTION;
D O I
10.1016/j.jmgm.2021.107890
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
The electrochemical reduction of N-2 is an important industrial process, which offers an alternative route to the Haber-Bosch procedure for NH3 production. Here, by the method of first-principles calculations, we introduce Ni-4 supported defective graphene (Ni-4-Gr) as an efficient substrate to convert N-2 into NH3. The enzymatic, alternating and distal mechanisms are investigated for N-2 reduction to explore catalytic activity of Ni-4-Gr surface. By analyzing the free energy diagrams, it is obtained that Ni-4-Gr exhibits high catalytic performance for N-2 reduction via the enzymatic pathway with an overpotential value of 0.50 V at normal temperature. (C) 2021 Elsevier Inc. All rights reserved.
引用
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页数:10
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