电催化剂
纳米片
空位缺陷
过渡金属
密度泛函理论
材料科学
氮气
氧化还原
催化作用
化学
金属
二氧化碳电化学还原
选择性
无机化学
纳米技术
一氧化碳
物理化学
计算化学
电化学
结晶学
电极
冶金
有机化学
生物化学
作者
Lei Li,Xingyong Wang,Haoran Guo,Ge Yao,Haibo Yu,Ziqi Tian,Baihai Li,Liang Chen
标识
DOI:10.1002/smtd.201900337
摘要
Abstract The MXene‐supported single transition metal systems have been reported as promising electrocatalysts for hydrogen evolution reaction (HER) and carbon dioxide reduction reaction. Herein, the potential performance of MXene‐based catalysts was explored on nitrogen reduction reaction (NRR). Density functional theory computations are carried out to screen a series of transition metal atoms confined in a vacancy of MXene nanosheet (Mo 2 TiC 2 O 2 ). The results reveal that the Zr, Mo, Hf, Ta, W, Re, and Os supported on defective Mo 2 TiC 2 O 2 layer can significantly promote the NRR process. Among them, Zr‐doped single atom catalyst (Mo 2 TiC 2 O 2 ‐Zr SA ) possesses the lowest barrier (0.15 eV) of the potential‐determining step, as well as high selectivity over HER competition. To the best of knowledge, 0.15 eV is the lowest barrier of potential‐determining step that has been reported for NRR so far. Besides, the formation energy of Mo 2 TiC 2 O 2 ‐Zr SA is much more negative than that of the synthesized Mo 2 TiC 2 O 2 ‐Pt SA catalyst, suggesting that the experimental preparation of Mo 2 TiC 2 O 2 ‐Zr SA is feasible. This work thus predicts an efficient electrocatalyst for the reduction of N 2 to NH 3 at ambient conditions.
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