First-principles study on the gas sensing properties of Cu clusters (Cun, n = 1,2,3,4) modified Janus MoSeTe for lithium ion thermal runaway gas

IF 5.7 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2026-01-01 Epub Date: 2025-12-01 DOI:10.1016/j.flatc.2025.100974

Hongyan Ma , Chaowen Xue , Zhongzhou Dong

{"title":"First-principles study on the gas sensing properties of Cu clusters (Cun, n = 1,2,3,4) modified Janus MoSeTe for lithium ion thermal runaway gas","authors":"Hongyan Ma , Chaowen Xue , Zhongzhou Dong","doi":"10.1016/j.flatc.2025.100974","DOIUrl":null,"url":null,"abstract":"<div><div>Lithium-ion battery thermal runaway will seriously endanger both property safety and human life. In order to identify mishaps, We investigated the gas sensitivity of Janus MoSeTe to the gas produced during lithium-ion thermal runaway, and chose low-cost Cu to replace other precious metals, aiming to balance performance with the feasibility of practical application. The Cu cluster-modified MoSeTe monolayer film and its sensing properties for C<sub>2</sub>H<sub>4</sub>, CH<sub>4</sub> and CO were simulated by first-principles, and its electronic properties and sensing properties were studied. The results show that the introduction of Cu clusters improves the gas adsorption effect, especially the adsorption effect of Cu<sub>3</sub>-MoSeTe. When the temperature rises to 498 K, the gas molecules can be desorbed from the surface of the material in a very short time. Finally, the effect of strain strength on the adsorption energy of Cu<sub>3</sub> structure under strain engineering is studied. The strain of different strength has little effect on the adsorption energy and will not affect the performance of gas sensing. Cu<sub>3</sub> modified MoSeTe is considered to be a perfect material for constructing ultra-high sensitivity nanosensors due to its excellent gas sensitivity, surface selectivity and strain selectivity.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100974"},"PeriodicalIF":5.7000,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"FlatChem","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2452262725001680","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/12/1 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Lithium-ion battery thermal runaway will seriously endanger both property safety and human life. In order to identify mishaps, We investigated the gas sensitivity of Janus MoSeTe to the gas produced during lithium-ion thermal runaway, and chose low-cost Cu to replace other precious metals, aiming to balance performance with the feasibility of practical application. The Cu cluster-modified MoSeTe monolayer film and its sensing properties for C₂H₄, CH₄ and CO were simulated by first-principles, and its electronic properties and sensing properties were studied. The results show that the introduction of Cu clusters improves the gas adsorption effect, especially the adsorption effect of Cu₃-MoSeTe. When the temperature rises to 498 K, the gas molecules can be desorbed from the surface of the material in a very short time. Finally, the effect of strain strength on the adsorption energy of Cu₃ structure under strain engineering is studied. The strain of different strength has little effect on the adsorption energy and will not affect the performance of gas sensing. Cu₃ modified MoSeTe is considered to be a perfect material for constructing ultra-high sensitivity nanosensors due to its excellent gas sensitivity, surface selectivity and strain selectivity.

Abstract Image

查看原文本刊更多论文

Cu簇（Cun, n = 1,2,3,4）修饰Janus MoSeTe对锂离子热失控气体气敏性质的第一性原理研究

锂离子电池热失控将严重危及人身安全和财产安全。为了识别事故，我们研究了Janus MoSeTe对锂离子热失控过程中产生的气体的气敏性，并选择了低成本的Cu来替代其他贵金属，以平衡性能和实际应用的可行性。利用第一性原理模拟了Cu簇修饰MoSeTe单层膜及其对C2H4、CH4和CO的传感性能，研究了其电子性能和传感性能。结果表明，Cu簇的引入提高了气体吸附效果，特别是Cu3-MoSeTe的吸附效果。当温度上升到498 K时，气体分子可以在很短的时间内从材料表面解吸。最后，研究了应变工程下应变强度对Cu3结构吸附能的影响。不同强度的应变对吸附能影响不大，不会影响气敏性能。Cu3修饰MoSeTe具有优异的气敏性、表面选择性和应变选择性，被认为是构建超高灵敏度纳米传感器的理想材料。

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

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)