Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

We have investigated the possibility of utilizing various single-walled pristine and doped carbon nanotubes as adsorbents for 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule. Three candidates, including nanotube (CNT), silicon carbide (SiCNT) germanium-doped SiCNT (SiCGeNT) are identified evaluated theoretically. The quantum simulations been performed at density functional theory (DFT) level with four different functionals (i.e., M06-2X, ?B97XD, CAM-B3LYP B3LYP-D3) a split-valence triple-zeta basis set (6-311G(d)). found that adsorption on SiCGeNT is most favourable, while CNT yields lowest energy. Adsorption these not accompanied by an active charge-transfer phenomenon; instead, it driven weak van der Waals forces. HOMO–LUMO energy gaps drastically change when dopant atom added to SiCNT, thereby improving their overall capability. Among all here, shows favourable designing effective HCFC-124 nanosensors.