Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study

被引：159

作者：

Luo, Hao ^{[1
]}

Cao, Yijiang ^{[1
]}

Zhou, Jing ^{[2
]}

Feng, Jumeng ^{[1
]}

Cao, Jiamu ^{[3
]}

Guo, Hai ^{[4
]}

机构：

[1] Harbin Univ Sci & Technol, Coll Appl Sci, Harbin 150080, Peoples R China

[2] Harbin Inst Technol, Sch Elect & Informat Engn HIT, Harbin 150001, Peoples R China

[3] Harbin Inst Technol, Sch Astronaut, Harbin 150001, Peoples R China

[4] Dalian Nationalities Univ, Coll Comp Sci & Engn, Dalian 116600, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 643卷

关键词：

GAS MOLECULES; LAYERED MOS2; COMPOSITES; NITROGEN; BEHAVIOR;

D O I：

10.1016/j.cplett.2015.10.077

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：

Using first-principles calculations, we investigate the adsorption of NO2, NH3 gas molecules on Al-, Si-, and P-doped monolayer MoS2. The structural properties, electronic properties, and magnetic properties are obtained. The successful experimental preparation of nitrogen-doping MoS2 indicates the structural stability of Si-, P-doped monolayer MoS2. Compared with the adsorption of NO2 and NH3 on pristine monolayer MoS2, Al-, Si-, and P-doped monolayer MoS2 improve the structural stability of that of NO2 and NH3. On the other hand, the dopant atoms increase the effects of orbital hybridization between NO2, NH3 molecules and monolayer MoS2, and promote the transfer of electrons. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：27 / 33

页数：7

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