文献类型：期刊文献

英文题名：The effect of grafted amine group on the adsorption of CO₂ in MCM-41: A molecular simulation

作者：Zhu, Yujun;Zhou, Jianhai;Hu, Jun;Liu, Honglai[1]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China; E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

年份：2012

卷号：194

期号：1

起止页码：53

外文期刊名：CATALYSIS TODAY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000310568100009)】；

基金：This work is supported by the National Natural Science Foundation of China (Nos. 21176066, 20736002) and the National High Technology Research and Development Program of China (No. 2008AA062302).

语种：英文

外文关键词：CO2 adsorption; GCMC simulation; MCM-41; Grafted amine group; Weak chemical interaction

摘要：Amine grafted mesoporous materials such as MCM-41, etc. have been approved as a type of good candidates for CO2 capture by many experimental results. However, the theoretical or molecular simulation studies about the effects of the grafted amine groups on the CO2 adsorption are far from sufficient to deeply understand the adsorption mechanism. The difficulty lies in the fact that it is hard to formulate a precise interaction between CO2 and amine group. In this work, CO2 adsorption in the amine grafted mesoporous material was simulated by grand canonical Monte Carlo (GCMC) method. Enhanced physical interaction was used to describe the weak chemical interaction between CO2 and amine group. The effects of the density of grafted amine groups on properties of the mesoporous materials, the adsorption quantity, as well as the adsorption selectivity were investigated. The simulation results were quite comparable to the real experimental ones. (C) 2012 Elsevier B.V. All rights reserved.