Electrocatalytic nitrogen fixation provides an alternative approach to replace the Haber-Bosch process for ammonia synthesis. We systematically investigated transition metal atoms (Fe, Co, Mo, Ru) anchored on defected V₂C for electrocatalytic nitrogen fixation based on first-principles calculation. The calculated results show that the overpotential of NRR on Mo doped V₂C is only 0.49 eV along the mixed enzyme pathway, which is much lower than that of pristine V₂C (0.61 eV). Such low overpotential is related to the cooperation of the diatom of Mo and V, which promotes the activation of nitrogen molecules. Besides, the adsorption of nitrogen on Mo doped V₂C is significantly greater than that of H⁺. Therefore, HER can be effectively inhibited. The extremely low overpotential and good selectivity make Mo/V₂C a potential catalyst for NRR.

电催化固氮为氨合成提供了一种替代 Haber-Bosch 工艺的替代方法。我们基于第一性原理计算系统地研究了锚定在缺陷 V ₂ C上的过渡金属原子（Fe、Co、Mo、Ru）用于电催化固氮。计算结果表明，在Mo掺杂的V ₂ C上NRR的过电位沿着混合酶途径仅为0.49 eV，远低于原始V ₂ C的过电位（0.61 eV）。如此低的过电位与Mo和V的硅藻协同作用，促进了氮分子的活化。此外，Mo掺杂的V ₂ C对氮的吸附明显大于H ⁺. 因此，可以有效地抑制HER。极低的过电位和良好的选择性使 Mo/V ₂ C 成为 NRR 的潜在催化剂。