Adsorption Features of Tetrahalomethanes (CX 4 ; X = F, Cl, and Br) on β 12 Borophene and Pristine Graphene Nanosheets: A Comparative DFT Study.

The potentiality of the β 12 borophene ( β 12 ) and pristine graphene (GN) nanosheets to adsorb tetrahalomethanes (CX 4 ; X = F, Cl, and Br) were investigated using density functional theory (DFT) methods. To provide a thorough understanding of the adsorption process, tetrel (XC-X 3 ∙∙∙ β 12 /GN)- and halogen (X 3 C-X∙∙∙ β 12 /GN)-oriented configurations were characterized at various adsorption sites. According to the energetic manifestations, the adsorption process of the CX 4 ∙∙∙ β 12 /GN complexes within the tetrel-oriented configuration led to more desirable negative adsorption energy ( E ads ) values than that within the halogen-oriented analogs. Numerically, E ads values of the CBr 4 ∙∙∙Br1@ β 12 and T@GN complexes within tetrel-/halogen-oriented configurations were -12.33/-8.91 and -10.03/-6.00 kcal/mol, respectively. Frontier molecular orbital (FMO) results exhibited changes in the E HOMO , E LUMO , and E gap values of the pure β 12 and GN nanosheets following the adsorption of CX 4 molecules. Bader charge transfer findings outlined the electron-donating property for the CX 4 molecules after adsorbing on the β 12 and GN nanosheets within the two modeled configurations, except the adsorbed CBr 4 molecule on the GN sheet within the tetrel-oriented configuration. Following the adsorption process, new bands and peaks were observed in the band structure and density of state (DOS) plots, respectively, with a larger number in the case of the tetrel-oriented configuration than in the halogen-oriented one. According to the solvent effect affirmations, adsorption energies of the CX 4 ∙∙∙ β 12 /GN complexes increased in the presence of a water medium. The results of this study will serve as a focal point for experimentalists to better comprehend the adsorption behavior of β 12 and GN nanosheets toward small toxic molecules.