On the sensitivity of pristine and alkaline earth metal-decorated porphyrin-like porous C24N24 fullerenes toward dichlorosilane toxic gas: A DFT study

Abstract

Sensitivity of pristine and alkaline earth metal (AEM)-decorated porphyrin-like porous C₂₄N₂₄ fullerenes toward dichlorosilane (DCS) toxic gas was elucidated in the fashion of the DCS∙∙∙C₂₄N₂₄ and ∙∙∙Be/Mg/Ca@C₂₄N₂₄ complexes. Based on the findings, decorating the C₂₄N₂₄ fullerene with AEM increased its adsorption efficiency toward DCS. From the energetic quantities, DCS∙∙∙Mg@C₂₄N₂₄ complex exhibited the most considerable negative adsorption/interaction energies with values up to –15.32/–19.45 kcal/mol. From symmetry-adapted perturbation theory (SAPT), the electrostatic force was identified as the primary constituent beyond the adsorption process within the investigated complexes. The insights drawn from the quantum theory of atoms in molecules (QTAIM) analysis were consistent with the closed-shell characteristics of the interactions within the inspected complexes. The spontaneous and exothermic characteristics of the investigated complexes were demonstrated via the obtained negative values of thermodynamic parameters. The current emerging results declared the potential uses of C₂₄N₂₄ and AEM@C₂₄N₂₄ fullerenes as promising candidates for sensing DCS molecule.