Theoretical study of greenhouse gases on the zirconium oxide nanotube surface

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...