Au, Ag, Pb, Pt −doped MoTe2 monolayer as a novel sensor for dissolved gases (CH4, and C2H2): A first-principles study

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-10-22 DOI:10.1016/j.cplett.2024.141710

Miao Tang, YaQiong Li, Xiaolan Yang

{"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, 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.</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}

引用次数: 0

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.

Abstract Image

查看原文本刊更多论文

掺杂金、银、铅、铂的 MoTe2 单层作为溶解气体（CH4 和 C2H2）的新型传感器：第一原理研究

本研究通过密度泛函理论（DFT）研究了本征MoTe2和掺杂Au、Ag、Pb、Pt的MoTe2对C2H2和CH4气体分子的吸附。通过计算吸附能、键长、电荷转移、PDOS 和功函数，可以证明与 Au-MoTe2、Pb-MoTe2 和 Pt-MoTe2 相比，Ag-MoTe2 具有优异的 C2H2 和 CH4 吸附性能。然而，C2H2 气体分子能以 0.923 eV 的高吸附能化学吸附在改性 MoTe2 中的掺杂 Ag 上，从传感材料中捕获约 0.65 e。与 Au-MoTe2、Pb-MoTe2 和 Pt-MoTe2 相比，Ag-MoTe2 具有更好的 C2H2 和 CH4 吸附性能，这体现在 s、p、d 轨道的强烈重叠以及 PDOS 能隙的显著降低。因此，Ag-MoTe2 有可能应用于 C2H2 和 CH4 的捕获和解离。

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分钟内获得全文求助全文

来源期刊

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

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

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.