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