化工学报Issue(5)：1680-1687,8.DOI:10.3969/j.issn.0438-1157.2014.05.018
氨基修饰微孔/介孔复合材料AM-5A-MCM-41对CO2吸附分离的分子模拟
Molecular simulation of CO2 adsorption on amine modified micro/mesoporous composite of AM-5A-MCM-41
摘要
Abstract
Combining the advantages of high selectivity of amine groups, high capacity of microporous zeolite, and high transportation of mesoporous structures, amine modified micro/mesoporous composites may exhibit promising CO2 adsorption capability. In this study, a full-atomic mimetic amine modified micro/mesoporous composite of AM-5A-MCM-41 was constructed. CO2 adsorption and separation performance on AM-5A- MCM-41 composite were investigated by the grand canonical Monte Carlo (GCMC), in which a specific combining rule was used to describe the weak chemical interaction between CO2 molecule and amine group. The simulation results demonstrate that CO2 is preferentially adsorbed around amine groups, which is grafted at the surface of mesoporous channels; and the CO2 adsorption capacity and its isosteric heat are greatly improved on AM-5A-MCM-41, whereas those of N2 are almost kept unchanged. For the separation of mixed gas of CO2 and N2, both CO2 adsorption capacity and CO2/N2 selectivity are greatly improved, due to the enhanced interaction between CO2 molecules and amine groups. The chemisorption plays a significant role in the capture of CO2 at low pressures and high temperature, giving a selectivity as high as 87.0 at 573 K and 100 kPa. The overall results show that molecular simulations serve as a powerful implement to assist the design and development of new promising CO2 adsorbents, highlighting the importance of this approach.关键词
分子模拟/二氧化碳吸附/氨基修饰/微孔/介孔材料/选择性Key words
molecular simulation/CO2 adsorption/amine modification/micro/mesoporous/selectivity分类
化学化工引用本文复制引用
周建海,赵会玲,胡军,刘洪来,胡英..氨基修饰微孔/介孔复合材料AM-5A-MCM-41对CO2吸附分离的分子模拟[J].化工学报,2014,(5):1680-1687,8.基金项目
国家重点基础研究发展计划项目(2013CB733501)；国家自然科学基金项目(21176066,91334203)；中央高校基本科研业务费专项资金。@@@@supported by the National Basic Research Program of China (2013CB733501)，the National Natural Science Foundation of China (21176066，91334203) and the Fundamental Research Funds for the Central Universities （2013CB733501）
