CO2 adsorption on SBA-15: A molecular modelling

A study on molecular modelling of CO 2 adsorption on SBA-15 has been conducted.A model of SBA-15 with 5.6 nm pore diameter and 3.9 OH/nm 2 was constructed and used for the molecular studies of CO 2 adsorption.Adsorption of CO 2 molecules on SBA-15 occurred as a result of the formation of hydrogen bondings between CO 2 molecules and hydroxyl groups on the silica surface.In the presence of water molecules, the interaction between CO 2 molecules and the silica surface slightly decreased.