Metal-fullerene assisted adsorption of dichlorosilane: DFT assessments

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 sub-stitution 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 in-teractions 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.

Automated summary

Density functional theory calculations were used to assess the advantages of employing metal-fullerenes for the adsorption of DCS pollutant. The results indicated a specific model, NiF, to be suitable for successful adsorption of DCS. The study also evaluated various parameters to understand the interactions and molecular formations, and concluded that these models could be used for detection and removal purposes of DCS.