过电位
过渡金属
氮气
兴奋剂
材料科学
催化作用
化学
金属
物理化学
电极
电化学
光电子学
冶金
生物化学
有机化学
作者
Yong Cao,Yao Tan,Xue Ting Zhu,Hui-Lin Li,Yu‐Qing Zhao,Ying Xu
标识
DOI:10.1016/j.physe.2021.114875
摘要
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.
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