biostudies-literatureIbrahim MAAUmm al-Qura UniversityScience and Technology Development Fund3411https://www.ebi.ac.uk/biostudies/studies/S-EPMC9565509biostudies-literatureUnknown12(19)The adsorption of toxic carbon dichalcogenides (CX<sub>2</sub>; X = O, S, or Se) on <i>β</i><sub>12</sub> borophene (<i>β</i><sub>12</sub>) and pristine graphene (GN) sheets was comparatively investigated. Vertical and parallel configurations of CX<sub>2</sub>⋯<i>β</i><sub>12</sub>/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 CX<sub>2</sub>⋯<i>β</i><sub>12</sub>/GN complexes decreased in the order CSe<sub>2</sub> > CS<sub>2</sub> > CO<sub>2</sub>, indicating that <i>β</i><sub>12</sub> and GN sheets showed significant selectivity for theNanomaterials (Basel, Switzerland)Adsorption Behavior of Toxic Carbon Dichalcogenides (CX<sub>2</sub>; X = O, S, or Se) on <i>β</i><sub>12</sub> Borophene and Pristine Graphene Sheets: A DFT Study.PMC9565509797222UQU433174DSR145480Shawky AMIbrahim MAAMoussa NAMMahmoud AHMMekhemer GAHSoliman MESfalseAdsorption Behavior of Toxic Carbon Dichalcogenides (CX<sub>2</sub>; X = O, S, or Se) on <i>β</i><sub>12</sub> Borophene and Pristine Graphene Sheets: A DFT Study.The adsorption of toxic carbon dichalcogenides (CX<sub>2</sub>; X = O, S, or Se) on <i>β</i><sub>12</sub> borophene (<i>β</i><sub>12</sub>) and pristine graphene (GN) sheets was comparatively investigated. Vertical and parallel configurations of CX<sub>2</sub>⋯<i>β</i><sub>12</sub>/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 CX<sub>2</sub>⋯<i>β</i><sub>12</sub>/GN complexes decreased in the order CSe<sub>2</sub> > CS<sub>2</sub> > CO<sub>2</sub>, indicating that <i>β</i><sub>12</sub> and GN sheets showed significant selectivity for the2022-01-01T00:00:00Z2022 Sep2025-05-29T22:29:41.624Z2025-05-29T22:29:41.624ZS-EPMC95655093623453910.3390/nano12193411