CO2 adsorption on SBA-15: A molecular modelling

Abstract

A study on molecular modelling of CO2 adsorption on SBA-15 has been conducted. A model of SBA-15 with 5.6 nm pore diameter and 3.9 OH/nm2 was constructed and used for the molecular studies of CO2 adsorption. Adsorption of CO2 molecules on SBA-15 occurred as a result of the formation of hydrogen bondings between CO2 molecules and hydroxyl groups on the silica surface. In the presence of water molecules, the interaction between CO2 molecules and the silica surface slightly decreased.