| Summary: | The potentiality of the <i>β</i><sub>12</sub> borophene (<i>β</i><sub>12</sub>) and pristine graphene (GN) nanosheets to adsorb tetrahalomethanes (CX<sub>4</sub>; 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<sub>3</sub>∙∙∙<i>β</i><sub>12</sub>/GN)- and halogen (X<sub>3</sub>C-X∙∙∙<i>β</i><sub>12</sub>/GN)-oriented configurations were characterized at various adsorption sites. According to the energetic manifestations, the adsorption process of the CX<sub>4</sub>∙∙∙<i>β</i><sub>12</sub>/GN complexes within the tetrel-oriented configuration led to more desirable negative adsorption energy (<i>E</i><sub>ads</sub>) values than that within the halogen-oriented analogs. Numerically, <i>E</i><sub>ads</sub> values of the CBr<sub>4</sub>∙∙∙Br1@<i>β</i><sub>12</sub> 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 <i>E</i><sub>HOMO</sub>, <i>E</i><sub>LUMO</sub>, and <i>E</i><sub>gap</sub> values of the pure <i>β</i><sub>12</sub> and GN nanosheets following the adsorption of CX<sub>4</sub> molecules. Bader charge transfer findings outlined the electron-donating property for the CX<sub>4</sub> molecules after adsorbing on the <i>β</i><sub>12</sub> and GN nanosheets within the two modeled configurations, except the adsorbed CBr<sub>4</sub> 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<sub>4</sub>∙∙∙<i>β</i><sub>12</sub>/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 <i>β</i><sub>12</sub> and GN nanosheets toward small toxic molecules.
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