Metal-fullerene assisted adsorption of dichlorosilane: DFT assessments.

[Display omitted] • The singular DCS and MF models were stabilized with the specific characteristic features for each model system. • The bimolecular formations of MF...DCS models were achievable by performing additional optimization calculations. • The substituted M atom showed a significance of conducting the interaction process, in which the bimolecular models were variated in interactions strengths and features among the investigated models. • The substituted Ni atom model had the highest possibility of formation of MF...DCS and the substituted Ti atom model had the lowest possibility in this regard. • The small molecule of DCS was adsorbable by the MF models in both of removal and detection purposes as shown by notable values of adsorption energy and measurable variations of molecular orbitals. Density functional theory (DFT) calculations were performed to assess benefits of employing metal-fullerenes (MF) for the adsorption of dichlorosliane (DCS) pollutant substance. The MF models were variated by the substitution of each of titanium (Ti), chromium (Cr), iron (Fe), nickel (Ni), and zinc (Zn) atoms instead of the M atom. The results indicated benefits of NiF model for successful adsorption of DCS substance with the energy of 12.54 kcal/mol. The results of quantum theory of atoms in molecule (QTAIM) demonstrated details of interactions and bimolecular formations. Moreover, other electronic molecular orbital features and atomic charges were all evaluated to recognize the features of models in the singular and bimolecular states. The existence of M...Cl interaction was dominant for the formation of MF...DCS bimolecular models. By summarizing all the obtained results, the investigated MF models were seen suitable for conducting the adsorption process of DCS substance to approach detection and removal purposes. [ABSTRACT FROM AUTHOR]