First-Principles Study of the Gas Sensing of Benzene and Formaldehyde by Ag2O- and CuO-Modified MoSe2 Nanosheets

被引：33
作者：
Gui, Yingang [1 ]
Luo, Pingan [1 ]
Ji, Chang [2 ]
Lin, Yuhang [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, Educ Minist China, Coll Optoelect Engn, Chongqing 400715, Peoples R China
[4] Chongqing Univ, Educ Minist China, Key Lab Optoelect Technol & Syst, Chongqing 400715, Peoples R China
来源：
ACS APPLIED NANO MATERIALS | 2022年 / 5卷 / 09期
基金：
中国国家自然科学基金;
关键词：
indoor hazardous gasses; MoSe2; nanosheets; Ag2O and CuO modification; adsorption; DFT; ORGANIC SOLAR-CELLS; ADSORPTION; PERFORMANCE;
D O I：
10.1021/acsanm.2c02753
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
C6H6 and HCHO are two types of hazardous indoor gasses that seriously threaten human health. Based on first principles calculations, Ag2O-and CuO-modified MoSe2 nano sheets were selected as gas-sensing materials to study their adsorption and sensitivity to C6H6 and HCHO. The calculation results showed that Ag2O and CuO exhibit a stable modification structure on the MoSe2 nanosheets, which improves the gas adsorption activity of the MoSe(2 )surface. The adsorption structure, adsorption energy, charge transfer, energy band, and density of states were analyzed based on density functional theory. Gas molecules form stable structures on the surface of Ag2O-MoSe2 nanosheets by chemical adsorption and CuO-MoSe2 nanosheets by physical adsorption. The adsorption capacity of both Ag2O and CuO-modified MoSe2 nanosheets is HCHO > C6H6, and both gas adsorption processes are exothermic and occur spontaneously. In contrast, the gas adsorption on Ag2O-MoSe2 nanosheets is more stable than that on CuO-MoSe2 nanosheets.
引用
收藏
页码：12907 / 12914
页数：8
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