Investigation of adsorption properties of SF6 decomposed gases (SO2 and SO2F2) on pristine and Ti-decorated SWCNT surfaces: A DFT study

• Published in: Journal of the Serbian Chemical Society Vol. 89; no. 6; pp. 841 - 855
• Main Authors: Kohan, Elham Gholamrezai, Mohammadi-Manesh, Hossein, Fotooh, Forough
• Format: Journal Article
• Language: English
• Published: Serbian Chemical Society 2024
• Subjects: carbon nanotube; charge transfer; electronic properties; gas adsorption; modified nanotube
• ISSN: 0352-5139; 1820-7421
• DOI: 10.2298/JSC240202047K

DFT calculations were employed to investigate the adsorption of gases produced from SF6 decomposition (SO2 and SO2F2) on pristine and Ti- -decorated single-walled carbon nanotubes (Ti-(8,0) SWCNT). All structures were relaxed and their structural and electronic properties were investigated before and after gas adsorption on the surface of the nanotubes. (Ti-(8,0) SWCNT) was found to have high chemisorption sensitivity to Ti, SO2F2 and SO2 adsorptions on its surface. The electronic properties of (8,0) SWCNT were altered from semiconductor to metallic upon decoration with Ti, as demonstrated by the calculated band structures and the density of states (DOS). SO2F2 and SO2 adsorption on the surface of (Ti-(8,0) SWCNT) from different sides transformed the conductor (Ti-(8,0) SWCNT) into a semiconductor nanotube. To more carefully study the nature of adsorption, partial density of states (PDOS) calculations were also made. Additionally, Ti decoration induced a magnetization of approximately 2.61 ?B in (8,0) SWCNT, which disappeared after gas adsorption.