CO2 and ethylene epoxide on silicon-doped CNT as metal-free catalyst to produce cyclic ethylene carbonate: a computational study

Abstract

Cyclic ethylene carbonate is an essential compound in the industry with many uses. This compound can be produced by reaction of carbon dioxide as a greenhouse gas and ethylene epoxide. A toxic and expensive metal as a catalyst is mostly used for this reaction. So, introducing an inexpensive and metal-free catalyst for this reaction may be helpful. For this aim, we studied the carbon nanotube with the characteristic properties. The surface activity of the carbon nanotube was improved by substituting one carbon atom with a silicon atom for this reaction. In this work, we studied two possible reaction pathways for the reaction of carbon dioxide and ethylene epoxide on the surface of a silicon-doped carbon nanotube. We studied about the electrostatic potential surfaces to predict possible interactions and surface activity. Also, the thermodynamic parameters have been calculated for these processes. The calculated thermodynamic parameters show that the adsorption of these molecules on the silicon-doped carbon nanotube is exothermic, and the next steps of the reaction pathways are thermodynamically favoured.