Adsorption Mechanism and Electronic Characteristics of TiO<sub>2</sub> and (TiO<sub>2</sub>)<sub>2</sub> Nanoparticles Doped GaNNT for SOF<sub>2</sub>, SO<sub>2</sub>F<sub>2</sub>, and SO<sub>2</sub> Detection and Scavenging
Tianyi Sang, Tao Li, Yihao Yang, Xiqian Hu, Ziyi Wang, Yang Zhuang, Xinyuan Zhang, Yuxuan Song, Changding Wang, Weigen Chen
Abstract
Insulation faults in sulfur hexafluoride (SF6-based high-voltage insulation equipment are accompanied by SF6 decomposition; hence, electrical equipment insulation condition monitoring is vital. The first principles calculations are used to investigate the adsorption and electronic characteristics of titanium dioxide (TiO <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$_{{2}}{)}$ </tex-math></inline-formula> -gallium nitride nanotube (GaNNT) and (TiO <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$_{{2}}{)}_{{2}}$ </tex-math></inline-formula> -GaNNT. TiO2 and (TiO <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$_{{2}}{)}_{{2}}$ </tex-math></inline-formula> are first applied for the adsorption of SF6 decomposition species (SO2F2, SOF2, and SO <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$_{{2}}{)}$ </tex-math></inline-formula> with the most stable structures binding energies of −10.077 and −10.663 eV, respectively. Through comparing the adsorption energy and electronic characteristics of SO2F2, SOF2, and SO2 on TiO2-GaNNT and (TiO <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$_{{2}}{)}_{{2}}$ </tex-math></inline-formula> -GaNNT, these results indicate that TiO2-GaNNT and (TiO <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$_{{2}}{)}_{{2}}$ </tex-math></inline-formula> -GaNNT are appropriate sensing materials for SF6 decomposition products. Furthermore, (TiO <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$_{{2}}{)}_{{2}}$ </tex-math></inline-formula> -GaNNT has good desorption recovery time (1.527 s) for SOF2 at a specific temperature, and the mode of physical adsorption offers a prominent basis for its desorption as a gas sensor. The results demonstrate that TiO2 and (TiO <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$_{{2}}{)}_{{2}}$ </tex-math></inline-formula> can be employed as a novel gas sensitive material for SF6 decomposition species detection, scavenging, and diagnosis in the insulation faults of SF6-based electrical equipment.