Theoretical study of greenhouse gases on the zirconium oxide nanotube surface
Abstract
Herein, density functional theory was used to investigate the zirconium oxide nanotube (SWZNT-c(1 1 1)) as a possible candidate for detection of greenhouse gases such as CFCl3, CO2 and CH4. The results indicate that SWZNT-c(1 1 1) has an energy gap selectivity for the CFCl3 molecule, increasing its electrical conductivity by ~16.17%. This interaction causes a displacement of LUMO energy, causing the SWZNT-c (1 1 1)/CFCl3 hardness (η) complex to...
Paper Details
Title
Theoretical study of greenhouse gases on the zirconium oxide nanotube surface
Published Date
Apr 1, 2020
Journal
Volume
745
Pages
137236 - 137236
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