The Adsorption of 1-Chloro-1,2,2,2-Tetrafluoroethane Onto the Pristine, Al-, and Ga-Doped Boron Nitride Nanosheet

Density functional techniques (DFT) were used to research the existence of intermolecular interactions between the gas molecule 1-Chloro-1,2,2,2-tetrafluoroethane (HCFC-124) and the single-walled boron nitride nanosheets doped with pristine, aluminum and galium (BNNS). PBE0, M06-2X, ωB97XD, and B3LYP-D3, functional calculations were applied for both isolated and complex structures to perform the optimization process. Along with split-valence triple-zeta basis sets of d-type and Cartesian-Gaussian polarization functions with 6-311G(d, p) basis set were performed in all. Electronic structure, total state density (DOS), natural bond orbital (NBO), quantum atom theory in molecules (QTAIM), and non-covalent interaction (NCI) analyses were investigated to study the intermolecular interaction of nanosheets with gas molecules. The results show that when the dopant atom was introduced to the BNNS, interactions at the HOMO–LUMO energy gap (HLG) were significantly altered. Eventually, optical properties are highly influenced by the mechanism of interaction in which, as a result of interaction with the proposed pristine nanosheets, the absorption spectrum (HCFC-124) receives a salient signal. This comparative study predicts that Al-doped BNNS is the most desirable material for designing a nanosensor that designs a sensitive nanosensor among all the absorbents.