Modeling the Interactionof F-gases on Ruthenium-Doped Boron Nitridenanotube

Fluorinated gases (F-gases) emission is one of the primaries, toxic, and largest pollutants released into the environment. In this work, first-principles computation was used to investigate the adsorbing performance of F-gases: CFC-11, CFC-12, E-HFO-1234, HCFC-22, HFC-23, HFC-134, and PFC-14 onto the surface of ruthenium-doped boron nitride nanotube (Ru@BN). Density functional theory (DFT) at PBE0/GenECP/LanL2DZ/6-311 + + G(d,p) level of theory has been adopted in this investigation to arrive at various conclusions. Comparative adsorption studies have been carried out using three adsorption models of hybrid functionals: M062X-D3, PBE0-D3, and ωB97XD at the 6-311 + + G(d,p)/LanL2DZ basis set, for better insights into the adsorbing behavior of the studied gases.The energy of interactions, nature of bonding, and the global reactivity descriptors indicate weak interactions in all cases. To ascertain these results, the QTAIM analysis has been utilized and then confirmed with the RDG analysis which is a visual extension of the AIM analysis. The color region where red color sweep majorly on the isosurface indicate weak interaction. All these analyses provided the opportunity to arrive at a conclusive scientific result that the interaction between F-gases and the ruthenium-doped boron nitride is weak and best described as physisorption phenomena.