Adsorption Features of Tetrahalomethanes (CX₄; X = F, Cl, and Br) on β₁₂ Borophene and Pristine Graphene Nanosheets: A Comparative DFT Study.

ABSTRACT: The potentiality of the β₁₂ borophene (β₁₂) and pristine graphene (GN) nanosheets to adsorb tetrahalomethanes (CX₄; X = F, Cl, and Br) were investigated using density functional theory (DFT) methods. To provide a thorough understanding of the adsorption process, tetrel (XC-X₃∙∙∙β₁₂/GN)- and halogen (X₃C-X∙∙∙β₁₂/GN)-oriented configurations were characterized at various adsorption sites. According to the energetic manifestations, the adsorption process of the CX₄∙∙∙β₁₂/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,

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC10386295 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature