Selective Sensing of NH3 and NO2 on WSe2 Monolayer based on Defect Concentration Regulation

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-01-15 DOI:10.1039/d4cp04241g

Jinghao Zhang, Yunfan Zhang, FengHui Tian, Luxiao Sun, Xiaodong Zhang, Aiping Fu, Mingwei Tian

{"title":"Selective Sensing of NH3 and NO2 on WSe2 Monolayer based on Defect Concentration Regulation","authors":"Jinghao Zhang, Yunfan Zhang, FengHui Tian, Luxiao Sun, Xiaodong Zhang, Aiping Fu, Mingwei Tian","doi":"10.1039/d4cp04241g","DOIUrl":null,"url":null,"abstract":"Defect engineering is an important means to control material properties. In this paper, large-scale sampling density functional theory (DFT) was used to investigate the adsorption and sensing behavior of NH3 and NO2 on WSe2 monolayer, with focus on the effect of selenium vacancy concentration. Results show that selectivity is inhibited on perfect monolayer due to close adsorption energy of the two gases of NH3 and NO2. While selectivity can be obtained for both of them under different selenium vacancy concentration ( NH3 about 2~5.6%, NO2 about > 8.3%). It is believed that the good match between the unique surface structure of double color (double charged) wave wheel disk like structure of WSe2 monolayer and molecule structure of both the two representative molecules of NH3 and NO2 contributes dominantly to the unusual performance. Results expresses that one material of WSe2 monolayer can perform selective sensing respectively to both NH3 and NO2 just via defects adjusting. And especially, it is precious of the selectivity to NH3 in the mixture of NO2 and NH3. It also provides chances for materials understanding and patterned catalyst design.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"74 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp04241g","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

Defect engineering is an important means to control material properties. In this paper, large-scale sampling density functional theory (DFT) was used to investigate the adsorption and sensing behavior of NH3 and NO2 on WSe2 monolayer, with focus on the effect of selenium vacancy concentration. Results show that selectivity is inhibited on perfect monolayer due to close adsorption energy of the two gases of NH3 and NO2. While selectivity can be obtained for both of them under different selenium vacancy concentration ( NH3 about 2~5.6%, NO2 about > 8.3%). It is believed that the good match between the unique surface structure of double color (double charged) wave wheel disk like structure of WSe2 monolayer and molecule structure of both the two representative molecules of NH3 and NO2 contributes dominantly to the unusual performance. Results expresses that one material of WSe2 monolayer can perform selective sensing respectively to both NH3 and NO2 just via defects adjusting. And especially, it is precious of the selectivity to NH3 in the mixture of NO2 and NH3. It also provides chances for materials understanding and patterned catalyst design.

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.