TiO2石墨烯对SF6N2分解组分吸附的第一性原理

摘要/Abstract

摘要： SF₆/N₂混合气体已成为绿色、稳定的SF₆替代气体之一,准确检测并分析其特征分解组分具有重要的应用意义.基于第一性原理将性能优异的TiO₂和石墨烯(GE)结合,构建TiO₂/GE复合结构,探讨其对SF₆/N₂分解特征气体H₂S、SO₂、SOF₂、SO₂F₂和NO₂的吸附特性,对比研究吸附前后体系吸附能、静电势、LUMO和HOMO轨道、电子性质及功函数的变化规律和影响机制.结果表明:TiO₂与石墨烯间存在电荷转移,其对SO₂、SOF₂、SO₂F₂和NO₂的吸附作用较强;各吸附体系的LUMO-HOMO带隙存在差异,可根据解吸难易程度产生化学变量实现检测分析.TiO₂/GE与气体分子存在较强的电子轨道交叠作用,且各吸附体系的功函数存在变动,可应用于栅电压可调的场效应传感器.

关键词: 第一性原理, 二氧化钛, 石墨烯, 气体吸附, SF₆/N₂

Abstract: SF₆/N₂ mixture gas has become one of the green and stable alternative gases of SF₆ making the accurate detection and analysis of their characteristic decomposition components highly significant for practical applications. TiO₂ with excellent performance was combined with graphene (GE) to construct a stable TiO₂/GE composite structure based on the first-principle. The adsorption properties of SF₆/N₂ decomposition gases (H₂S, SO₂, SOF₂, SO₂F₂ and NO₂) by TiO₂/GE were investigated. The variation rule and influencing mechanism of adsorption energy, electrostatic properties, LUMO and HOMO orbitals, electronic properties, and work function of the adsorption systems were systematically analyzed. The results showed that there is charge transfer between TiO₂ and graphene, and the adsorption of TiO₂/GE for SO₂, SOF₂, SO₂F₂, and NO₂ is relatively strong. The LUMO-HOMO band gaps of different adsorption systems are different. The gases can be detected and analyzed by the chemical variables generated according to the degree of desorption difficulty. Moreover, TiO₂/GE has strong electron orbital overlap with gas molecules, and the work function of each adsorption system are different, which can be applied to field-effect sensors with adjustable gate voltage.

Key words: first principle, titanium dioxide, graphene, gas adsorption, SF₆/N₂

中图分类号:

TB34

李宁瑞, 刘冰冰, 苟岩, 孙伟, 包艳艳, 李小强. TiO₂石墨烯对SF₆N₂分解组分吸附的第一性原理[J]. 兰州理工大学学报, 2025, 51(6): 1-8.

LI Ning-rui, LIU Bing-bing, GOU Yan, SUN Wei, BAO Yan-yan, LI Xiao-qiang. First-principle on adsorption of SF₆/N₂ decomposition components on the TiO₂/Graphene[J]. Journal of Lanzhou University of Technology, 2025, 51(6): 1-8.

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TiO₂石墨烯对SF₆N₂分解组分吸附的第一性原理

First-principle on adsorption of SF₆/N₂ decomposition components on the TiO₂/Graphene

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