Adsorption and sensing performance of CO, NO and O2 gas on Janus structure WSTe monolayer

被引：16

作者：

Dou, Hongrui ^{[1
]}

Yang, Bowen ^{[1
]}

Hu, Xinfang ^{[1
]}

Huo, Chunxiao ^{[1
]}

Wang, Xiaofeng ^{[2
]}

Shi, Changmin ^{[1
]}

机构：

[1] Linyi Univ, Sch Phys & Elect Engn, Inst Condensed Matter Phys, Linyi 276000, Shandong, Peoples R China

[2] Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1195卷

关键词：

Sensing performance; Vacancy defective; WSTe monolayer; CO; NO; O-2; gases; SINGLE-ATOM CATALYSTS; STANENE MONOLAYERS; ELECTRONIC-PROPERTIES; MOSSE MONOLAYER; QUANTUM DOTS; NANOSHEETS; MOLECULES; OXIDATION; DEFECTS; SUPPORT;

D O I：

10.1016/j.comptc.2020.113089

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：

Based on density functional theory (DFT), we investigate the adsorption and sensing performance of CO, NO and O-2 gas on Janus WSTe monolayers with and without 5-/Te-vacancy defects. The calculated results prove that the 5- and Te-vacancy defective WSTe-MLs exhibit stronger chemisorption with CO, NO and O-2 gas and act as donors based on the electron transfer analysis, which have direct influence on CO-, NO- and O-2-sensing performance. For both 5- and Te-vacancy, we find the trend of CO-, NO- and O-2-sensing performance of defective WSTe-MLs is as follows: CO < NO < O-2. Additionally, the Te-vacancy lead to more electrons transfer to CO, NO and O-2 gas than S-vacancy, indicating, for CO, NO and O(2 )gas, the Te-vacancy defective WSTe-MLs have better sensing performance than S-vacancy defective WSTe-MLs. It is expectable that the defective WSTe-MLs, especially with Tevacancy, may find application for CO, NO and O-2 gas sensors.

引用

页数：8

共 53 条

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