{"title":"Au, Ag, Pb, Pt −doped MoTe2 monolayer as a novel sensor for dissolved gases (CH4, and C2H2): A first-principles study","authors":"Miao Tang, YaQiong Li, Xiaolan Yang","doi":"10.1016/j.cplett.2024.141710","DOIUrl":null,"url":null,"abstract":"<div><div>In this study, C<sub>2</sub>H<sub>2</sub> and CH<sub>4</sub> gas molecules adsorption on intrinsic MoTe<sub>2</sub> and Au, Ag, Pb, Pt doped MoTe<sub>2</sub> by density functional theory (DFT). The adsorption energy, bond length, charge transfer, PDOS and work function are calculated, it can be proved that Ag-MoTe<sub>2</sub> have excellent C<sub>2</sub>H<sub>2</sub> and CH<sub>4</sub> adsorption performance than Au-MoTe<sub>2</sub>, Pb-MoTe<sub>2</sub> and Pt-MoTe<sub>2</sub>. However, C<sub>2</sub>H<sub>2</sub> gas molecule can be chemisorbed onto the doped Ag in the modified MoTe<sub>2</sub> with a high adsorption energy of 0.923 eV, capturing approximately 0.65 e from the sensing material. Ag-MoTe<sub>2</sub> has the better C<sub>2</sub>H<sub>2</sub> and CH<sub>4</sub> adsorption performance than Au-MoTe<sub>2</sub>, Pb-MoTe<sub>2</sub> and Pt-MoTe<sub>2</sub>, as evidenced by the strong overlap of the s, p, d orbitals and the significant reduction of the energy gap from the PDOS. Therefore, suggesting that the Ag-MoTe<sub>2</sub> could have potential application in the capture and dissociation of C<sub>2</sub>H<sub>2</sub> and CH<sub>4</sub>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141710"},"PeriodicalIF":2.8000,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424006523","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
In this study, C2H2 and CH4 gas molecules adsorption on intrinsic MoTe2 and Au, Ag, Pb, Pt doped MoTe2 by density functional theory (DFT). The adsorption energy, bond length, charge transfer, PDOS and work function are calculated, it can be proved that Ag-MoTe2 have excellent C2H2 and CH4 adsorption performance than Au-MoTe2, Pb-MoTe2 and Pt-MoTe2. However, C2H2 gas molecule can be chemisorbed onto the doped Ag in the modified MoTe2 with a high adsorption energy of 0.923 eV, capturing approximately 0.65 e from the sensing material. Ag-MoTe2 has the better C2H2 and CH4 adsorption performance than Au-MoTe2, Pb-MoTe2 and Pt-MoTe2, as evidenced by the strong overlap of the s, p, d orbitals and the significant reduction of the energy gap from the PDOS. Therefore, suggesting that the Ag-MoTe2 could have potential application in the capture and dissociation of C2H2 and CH4.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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