Adsorption Behavior of Toxic Carbon Dichalcogenides (CX₂; X = O, S, or Se) on β₁₂ Borophene and Pristine Graphene Sheets: A DFT Study.

ABSTRACT: The adsorption of toxic carbon dichalcogenides (CX₂; X = O, S, or Se) on β₁₂ borophene (β₁₂) and pristine graphene (GN) sheets was comparatively investigated. Vertical and parallel configurations of CX₂⋯β₁₂/GN complexes were studied herein via density functional theory (DFT) calculations. Energetic quantities confirmed that the adsorption process in the case of the parallel configuration was more desirable than that in the vertical analog and showed values up to -10.96 kcal/mol. The strength of the CX₂⋯β₁₂/GN complexes decreased in the order CSe₂ > CS₂ > CO₂, indicating that β₁₂ and GN sheets showed significant selectivity for the

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC9565509 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature