Abstract
Towards investigation on the application of metallofullerene in the removal of mustard gas, a fullerene C20 has been considered for substitutional doping by three of transition metals (Ti, Fe, and Ni). The resulted metallofullerenes (C19Ti, C19Fe, and C19Ni) were considered for the interaction of mustard gas in its surface by using DFT calculations in B3LYP-D3/631G (d,p) level of theory. We used NBO and frontier molecular orbital (FMO) techniques to track the change in the electronic structure of metallofullerenes upon mustard gas adsorption. During adsorption of mustard gas, the direction of charge transfer is from mustard to clusters which points towards p-type conduction property of metallofullerenes. Our results reveal that the metallofullerene may be an ideal candidate for the adsorption of mustard gas with adsorption energies in the range of − 96 to − 102 kJ/mol.
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