Affiliation:
1. National Institute of Technology Puducherry
Abstract
Abstract
The increasing concentration of atmosphere SOx is a big threat to the society. Development of materials that could efficiently remove the increasing SOx is a hot area of research. The present study deals with adsorption and activation of SO2 and SO3 over [Fe(CB6)] using density functional theory (DFT). Interaction of SO2 and SO3 with [Fe(CB6)] have been checked in two different orientations. The result shows that orientation-2 of SO2 leads to activation of SO2 with the transfer of an oxygen atom to the metal center of [Fe(CB6)]. The study outcome shows that [Fe(CB6)] can be a potential storage/trapping device for SO3 and a catalyst for SO2 activation.
Publisher
Research Square Platform LLC