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

Abstract

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

CLC Number:

TB34

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

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