当前位置: X-MOL 学术Physica E Low Dimens. Syst. Nanostruct. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Enhanced N2 fixation on V2C by transition metal doping: First-principles calculation
Physica E: Low-dimensional Systems and Nanostructures ( IF 2.9 ) Pub Date : 2021-06-29 , DOI: 10.1016/j.physe.2021.114875
Yong Cao , Yao Tan , Xue Ting Zhu , Hui-Lin Li , Yu-Qing Zhao , Ying Xu

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.



中文翻译:

通过过渡金属掺杂增强V 2 C上的N 2固定:第一性原理计算

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。

更新日期:2021-07-04
down
wechat
bug