Activation of inert surface of monolayer MoS2 2 by transition metal and nitrogen co-doping to promote hydrogen evolution reaction

被引：2

作者：

Chen, Yucheng ^{[1
]}

Zhao, Yafei ^{[1
]}

Gao, Haoshan ^{[1
]}

He, Liang ^{[2
,3
]}

机构：

[1] Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471023, Peoples R China

[2] Nanjing Univ, Sch Elect Sci & Engn, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China

[3] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 852卷

基金：

中国国家自然科学基金;

关键词：

Co-doping; S site; Hydrogen evolution reaction; Electron distribution; Monolayer MoS2; CATALYSTS; PERFORMANCE; PLANE; ATOMS; TIO2;

D O I：

10.1016/j.cplett.2024.141504

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：

In this work, we systematically investigate the possible H adsorption sites, charge density difference, partial density of states, p-band center and Bader charge of transition metal (TM) and nitrogen (N) co-doped monolayer MoS2. 2 . The results show that the equilibrium of H adsorption and desorption can be achieved in TM-N co-doped monolayer MoS2. 2 . The U G H at the S site of Co-N co-doped system is-0.05 eV, which is better than that of traditional Pt site (UGH= U G H =-0.09 eV) and Mo site at the MoS2 2 edge (UGH=0.08 U G H =0.08 eV). This work has important implications for designing more efficient electrocatalysts.

引用

页数：6

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