The “cage” like nitrogenase active center structure inspired us to design a “roll-to-roll” Mo-Fe bimetal doped double vacancies graphene (MoFeS4/GR) nitrogen fixation catalyst. By DFT calculations, we studied the nitrogen fixation activity of MoFeS4/GR and the roles played by Mo and Fe in bimetallic catalysts. The calculation results show that the Mo atom is the real active site in MoFeS4/GR. When the nitrogen fixation reaction is carried out on Mo via the enzymatic mechanism, the energy change of the potential determining step is 0.33 eV, and it has good selectivity. In addition, we believe that charge is the main factor affecting the catalyst's nitrogen fixation activity. The role of Mo atoms in the catalyst is to provide electrons, and the role of Fe atoms is to transport electrons.

中文翻译：

“笼”状固氮酶活性中心结构启发我们设计了一种“卷对卷”Mo-Fe双金属掺杂双空位石墨烯（MoFeS 4 /GR）固氮催化剂。通过DFT计算，我们研究了MoFeS 4 /GR的固氮活性以及Mo和Fe在双金属催化剂中的作用。计算结果表明Mo原子是MoFeS 4 中真正的活性位点/GR。当通过酶促机制对Mo进行固氮反应时，电位确定步骤的能量变化为0.33 eV，具有良好的选择性。此外，我们认为电荷是影响催化剂固氮活性的主要因素。Mo原子在催化剂中的作用是提供电子，Fe原子的作用是传输电子。