CO2 adsorption on SBA-15: A molecular modelling

1st International Conference on Tropical Studies and Its Application

Subagyono, R.R.D.J.N.^1 ; Chaffee, A.L.^2

Chemistry Department, Faculty of Mathematics and Natural Sciences, Mulawarman University, East Kalimantan, Samarinda

75242, Indonesia^1

School of Chemistry, Monash University, Clayton

VIC

3800, Australia^2

关键词: Adsorption of CO2;    CO2 adsorption;    Hydroxyl groups;    Pore diameters;    Presence of water;    Silica surface;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/144/1/012045/pdf
DOI  :  10.1088/1755-1315/144/1/012045

来源: IOP

【 摘 要 】

A study on molecular modelling of CO2adsorption on SBA-15 has been conducted. A model of SBA-15 with 5.6 nm pore diameter and 3.9 OH/nm2was constructed and used for the molecular studies of CO2adsorption. Adsorption of CO2molecules on SBA-15 occurred as a result of the formation of hydrogen bondings between CO2molecules and hydroxyl groups on the silica surface. In the presence of water molecules, the interaction between CO2molecules and the silica surface slightly decreased.