Density Functional Theory Calculations for the Adsorption Property of Hazardous Industrial Gasses on Transition-Metal-Modified MoS2 Nanosheets

被引：17
作者：
Gui, Yingang [1 ]
Lin, Yuhang [1 ]
Ji, Chang [2 ]
Luo, Pingan [1 ]
Chen, Xianping [3 ,4 ]
机构：
[1] Southwest Univ, Coll Engn & Technol, Chongqing 400715, Peoples R China
[2] State Grid Chongqing Beibei Power Supply Co, Chongqing 400711, Peoples R China
[3] Chongqing Univ, Coll Optoelect Engn, Chongqing 400715, Peoples R China
[4] Chongqing Univ, Key Lab Optoelect Technol & Syst Educ Minist China, Chongqing 400715, Peoples R China
来源：
ACS APPLIED NANO MATERIALS | 2022年 / 5卷 / 08期
基金：
中国国家自然科学基金;
关键词：
industrial hazardous gas; metal; DFT; adsorption properties; MoS2; nanosheets; SENSOR; MONOLAYER; NO;
D O I：
10.1021/acsanm.2c02283
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
In this study, the adsorption properties of three hazardous industrial gases (NH3, NO, and NO2) on metal (Co, Ni, Cu, Pd, and Pt)-modified MoS2 nanosheets were analyzed on the basis of density functional theory calculations. According to analysis of the adsorption structure, adsorption energy, charge transfer, and density of states (DOS) of NH3, NO, and NO(2 )adsorption on metal-modified MoS2 nanosheets, the adsorption of these hazardous gases on the modified MoS2 is chemical adsorption, with large adsorption energy, large charge transfer, and stable adsorption structure. In addition, Ni-, Pd-, and Pt modified MoS2 nanosheets exhibit obvious changes near the Fermi level of total DOS (TDOS) after the adsorption of these industrial harmful gases. However, the TDOS barely changes after Cu-and Co-modified MoS2 nanosheets adsorbed NH3. Therefore, the Ni-, Pd-, and Pt-modified MoS2 nanosheets have excellent research values for detecting these three industrial hazardous gases.
引用
收藏
页码：11111 / 11118
页数：8
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