Single transition metal atom modified MoSe as a promising electrocatalyst for nitrogen Fixation: A first-principles study

被引：11
作者：
Chen, Can [1 ,2 ]
Cao, Juexian [1 ,2 ]
Yin, Wenjin [3 ]
Zhang, Qi [1 ,2 ]
Yao, Yongsheng [1 ,2 ]
Wei, Xiaolin [1 ,2 ,4 ]
机构：
[1] Xiangtan Univ, Dept Phys, Xiangtan 411105, Hunan, Peoples R China
[2] Xiangtan Univ, Hunan Inst Adv Sensing & Informat Technol, Xiangtan 411105, Hunan, Peoples R China
[3] Hunan Univ Sci & Technol, Sch Phys & Elect Sci, Xiangtan 411201, Peoples R China
[4] Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2021年 / 780卷
基金：
中国国家自然科学基金;
关键词：
Single atom catalysts; NRR; First-principle calculation; EFFICIENT ELECTROCATALYSTS; AMMONIA-SYNTHESIS; HYDROGEN STORAGE; REDUCTION; CATALYSTS; POPULATION; GRAPHENE; DEFECTS; FE;
D O I：
10.1016/j.cplett.2021.138939
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Single atom electrocatalysts show great potential to nitrogen reduction reaction (NRR). Here, we studied transition metals (V, Cr, Nb, Mo, Ta, W) doped on MoSe2 as single atom electrocatalysts by first-principles theory. We investigated different NRR pathways and its corresponding Gibbs free energy. It is found that W/MoSe2 has a better NRR catalytic activity than others due to the larger charge composition with N2 molecule. Furthermore, the limiting potential has a quasi-linear relationship with the N2 adsorption energy, which is also related to the changes of charge composition. The result highlights a new family of efficient TM/MoSe2 catalysts for NRR.
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页数：7
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