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Computational Modelling of SO2 and H2S gas interacting with small diameter Au-doped (5, 0) zig-zag single-walled carbo...
ISSN: 2026 - 6480
Publisher: author
Computational Modelling of SO2 and H2S gas interacting with small diameter Au-doped (5, 0) zig-zag single-walled carbo...
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Chemistry Sciences
ARTICLE-FACTOR
1.3
Article Basics Score: 3
Article Transparency Score: 3
Article Operation Score: 3
Article Articles Score: 2
Article Accessibility Score: 3
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International Category Code (ICC):
ICC-0602
Publisher: Koforidua Technical University
International Journal Address (IAA):
IAA.ZONE/2026393336480
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2026 - 6480
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Abstract
An ab initio density functional theory (DFT) is employed to explore the effect of adsorption of SO2 and H2S gases on gold-doped small diameter (5,0) zig-zag single-walled carbon nanotubes. Au-SWCNT nanostructures are extremely sensitive to the presence of both SO2 and H2S gases. Charge is transferred from the Au-SWCNT to the SO2 upon the adsorption of the gas molecules onto the Au-SWCNTs surface. There is a decrease in the energy bandgap of the Au-SWCNT. As a consequence, the electrical conductivity of Au-SWCNTs/SO2 is extremely enhanced. On the contrary, the adsorption of H2S gas onto the surface of the gold-doped nanotube provokes charge transfer from H2S to the Au-SWCNT. Another interesting observation is that the energy bandgap of AuSWCNT increases upon the adsorption of the H2S gas molecules onto the Au-SWCNT surface, thereby decreasing the electrical conductivity of the Au-SWCNT/H2S nanostructure. Keywords: DFT, GGA-PBE, LDA, sm...
