First-principles study on the adsorption and sensing properties of methyl acetate on VTe2 doped systems (Ti, Sc, Ru, Y)†

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Guan-nan Wang and Hong Zhang
{"title":"First-principles study on the adsorption and sensing properties of methyl acetate on VTe2 doped systems (Ti, Sc, Ru, Y)†","authors":"Guan-nan Wang and Hong Zhang","doi":"10.1039/D4CP03497J","DOIUrl":null,"url":null,"abstract":"<p >Transition metal dichalcogenide (TMD) sensors feature a large surface-to-volume ratio, high sensitivity, fast response time, and low energy consumption. Among these materials, VTe<small><sub>2</sub></small>, with its spin polarization, shows potential as a magnetic sensor. This study aims to provide theoretical guidance for the development of methyl acetate sensors by investigating the stability and electronic properties of metal-doped VTe<small><sub>2</sub></small> systems (Ti, Sc, Ru, and Y) using <em>ab initio</em> molecular dynamics (AIMD) simulations at 300 K and density functional theory (DFT) calculations. The results indicate that the doping system can be stable at 300 K. Doping VTe<small><sub>2</sub></small> enhances spin polarization, increases the overall magnetic moment of the system, and maintains good conductivity. This suggests its potential for use in magnetic sensor applications. Among these systems, Ti-, Sc-, and Y-doped surfaces exhibited chemical adsorption, while the Ru-doped surface showed physical adsorption. Additionally, molecular dynamics simulations conducted over 5000 fs at 800 K showed that methyl acetate desorbs from the sensor surface, confirming its recyclability. These results highlight the excellent electrical and magnetic properties of the VTe<small><sub>2</sub></small> doped system, making it a promising candidate for the design of methyl acetate sensors.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" 48","pages":" 29825-29833"},"PeriodicalIF":2.9000,"publicationDate":"2024-11-22","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://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03497j","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

Transition metal dichalcogenide (TMD) sensors feature a large surface-to-volume ratio, high sensitivity, fast response time, and low energy consumption. Among these materials, VTe2, with its spin polarization, shows potential as a magnetic sensor. This study aims to provide theoretical guidance for the development of methyl acetate sensors by investigating the stability and electronic properties of metal-doped VTe2 systems (Ti, Sc, Ru, and Y) using ab initio molecular dynamics (AIMD) simulations at 300 K and density functional theory (DFT) calculations. The results indicate that the doping system can be stable at 300 K. Doping VTe2 enhances spin polarization, increases the overall magnetic moment of the system, and maintains good conductivity. This suggests its potential for use in magnetic sensor applications. Among these systems, Ti-, Sc-, and Y-doped surfaces exhibited chemical adsorption, while the Ru-doped surface showed physical adsorption. Additionally, molecular dynamics simulations conducted over 5000 fs at 800 K showed that methyl acetate desorbs from the sensor surface, confirming its recyclability. These results highlight the excellent electrical and magnetic properties of the VTe2 doped system, making it a promising candidate for the design of methyl acetate sensors.

Abstract Image

从第一性原理看醋酸甲酯在掺杂 VTe2(Ti、Sc、Ru、Y)体系上的吸附和传感特性
过渡金属二卤化物(TMDs)传感器具有表面体积比大、灵敏度高、响应速度快和能耗低等特点。在这些材料中,具有自旋极化特性的 VTe₂ 具有作为磁性传感器的潜力。本研究旨在利用 300K 下的第一原理分子动力学模拟和密度泛函理论(DFT)计算,研究掺杂金属的 VTe₂体系(Ti、Sc、Ru、Y)的稳定性和电子特性,为开发醋酸甲酯传感器提供理论指导。结果表明,掺杂体系在 300K 下是稳定的。掺杂 VTe₂可增强自旋极化,增加系统的整体磁矩,并保持良好的导电性。这表明它具有应用于磁传感器的潜力。在这些体系中,掺杂 Ti、Sc 和 Y 的表面表现出化学吸附,而掺杂 Ru 的表面则表现出物理吸附。此外,在 800 K 条件下进行的 5000 fs 分子动力学模拟显示,醋酸甲酯会从传感器表面脱附,这证实了它的可回收性。这些结果凸显了掺杂 VTe₂系统的优异电学和磁学特性,使其成为设计醋酸甲酯传感器的理想候选材料。
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
Physical Chemistry Chemical Physics
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.
×
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
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信