Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2021-03-04 , DOI: 10.1016/j.jmgm.2021.107890 N Saeidi 1 , M D Esrafili 2 , J J Sardroodi 1
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The electrochemical reduction of N2 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 Ni4 supported defective graphene (Ni4-Gr) as an efficient substrate to convert N2 into NH3. The enzymatic, alternating and distal mechanisms are investigated for N2 reduction to explore catalytic activity of Ni4-Gr surface. By analyzing the free energy diagrams, it is obtained that Ni4-Gr exhibits high catalytic performance for N2 reduction via the enzymatic pathway with an overpotential value of 0.50 V at normal temperature.
中文翻译：
Ni 4负载缺陷石墨烯催化N 2还原反应的机理第一性原理研究
N 2的电化学还原是重要的工业过程，它为生产NH 3的哈伯-博世（Haber-Bosch）工艺提供了另一种途径。在这里，通过第一性原理的计算方法，我们引入了Ni 4负载的缺陷石墨烯（Ni 4 -Gr）作为有效的衬底，将N 2转化为NH 3。研究了N 2还原的酶促，交替和远侧机理，以探索Ni 4 -Gr表面的催化活性。通过分析自由能图可知，Ni 4 -Gr对N 2表现出较高的催化性能。 在常温下通过酶途径的还原电位为0.50V。
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