Adsorption and Gas Sensing Properties of h-BN/WS2 Heterojunction for Toxic Gases: A DFT Study

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-08-08 DOI:10.1002/qua.27461
Haixia Chen, Kewei Gao, Jijun Ding, Lincheng Miao
{"title":"Adsorption and Gas Sensing Properties of h-BN/WS2 Heterojunction for Toxic Gases: A DFT Study","authors":"Haixia Chen,&nbsp;Kewei Gao,&nbsp;Jijun Ding,&nbsp;Lincheng Miao","doi":"10.1002/qua.27461","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>Tungsten disulfide (WS<sub>2</sub>) and hexagonal boron nitride (h-BN) monolayer, and h-BN/WS<sub>2</sub> heterojunction with low lattice mismatch is constructed using density functional theory (DFT). The band structures, density of states (DOS), charge density differences (CDD), work function (WF), adsorption energy and adsorption distance of h-BN/WS<sub>2</sub> heterojunction for six gases molecules (CO, CO<sub>2</sub>, NO, NO<sub>2</sub>, SO<sub>2</sub>, and H<sub>2</sub>S) are systematically discussed. Gas adsorption on one-side and both-sides of the heterojunction is considered. The results indicate that the band gap of the heterojunction is lower than that of h-BN and WS<sub>2</sub>, indicating that the construction of heterojunction is beneficial for conductivity. For six gases, the adsorption energy of one-sided adsorption is significantly greater than that of both-sided adsorption, except for CO<sub>2</sub> and NO. The adsorption of NO and NO<sub>2</sub> introduces the magnetism into the system. Interestingly, the h-BN/WS<sub>2</sub> heterojunction demonstrates excellent selectivity for NO gas under one-sided and both-sided adsorption. The corresponding adsorption mechanism is explored.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27461","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

Abstract

Tungsten disulfide (WS2) and hexagonal boron nitride (h-BN) monolayer, and h-BN/WS2 heterojunction with low lattice mismatch is constructed using density functional theory (DFT). The band structures, density of states (DOS), charge density differences (CDD), work function (WF), adsorption energy and adsorption distance of h-BN/WS2 heterojunction for six gases molecules (CO, CO2, NO, NO2, SO2, and H2S) are systematically discussed. Gas adsorption on one-side and both-sides of the heterojunction is considered. The results indicate that the band gap of the heterojunction is lower than that of h-BN and WS2, indicating that the construction of heterojunction is beneficial for conductivity. For six gases, the adsorption energy of one-sided adsorption is significantly greater than that of both-sided adsorption, except for CO2 and NO. The adsorption of NO and NO2 introduces the magnetism into the system. Interestingly, the h-BN/WS2 heterojunction demonstrates excellent selectivity for NO gas under one-sided and both-sided adsorption. The corresponding adsorption mechanism is explored.

Abstract Image

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
h-BN/WS2 异质结对有毒气体的吸附和气体传感特性:DFT 研究
利用密度泛函理论(DFT)构建了二硫化钨(WS2)和六方氮化硼(h-BN)单层以及低晶格失配的 h-BN/WS2 异质结。系统讨论了六种气体分子(CO、CO2、NO、NO2、SO2 和 H2S)在 h-BN/WS2 异质结中的能带结构、状态密度(DOS)、电荷密度差(CDD)、功函数(WF)、吸附能和吸附距离。研究考虑了气体在异质结单面和双面的吸附情况。结果表明,异质结的带隙低于 h-BN 和 WS2,这表明异质结的构建有利于导电性。对于六种气体,除 CO2 和 NO 外,单面吸附的吸附能明显大于双面吸附的吸附能。NO 和 NO2 的吸附为系统引入了磁性。有趣的是,h-BN/WS2 异质结在单面吸附和双面吸附条件下对 NO 气体都表现出了极佳的选择性。对相应的吸附机理进行了探讨。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
期刊最新文献
Issue Information The Interaction Between Fluorinated Additives and Imidazolyl Ionic Liquid Electrolytes in Lithium Metal Batteries: A First-Principles Study Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl-Teller Potential Model ISI Energy Change Due to an Edge Deletion First-Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water-Splitting Material: Blue-P/Hf2CO2 vdW Heterostructure
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1