标题：Investigation of the effect of energy variation and structure change on the adsorption of volatile organic compounds in ZIF-8 by a DFT approach
作者：Li, Dejie; Zhang, Ping; Kang, Qi; Han, Ying; Shen, Dazhong
作者机构：[Li, Dejie; Zhang, Ping; Kang, Qi; Shen, Dazhong] Shandong Normal Univ, Coll Chem Chem Engn & Mat Sci,Minist Educ, Collaborat Innovat Ctr Functionaliz 更多
通讯作者地址：[Kang, Q; Shen, DZ]Shandong Normal Univ, Coll Chem Chem Engn & Mat Sci,Minist Educ, Collaborat Innovat Ctr Functionalized Probes Chem, Key Lab Mol & N 更多
来源：MICROPOROUS AND MESOPOROUS MATERIALS
关键词：Zeolitic imidazolate framework; Volatile organic compound; Adsorption; process; Density functional theory
摘要：The effect of energy variation and structure change on the adsorption of a group of volatile organic compounds including methane, chioromethane, dichloromethane, trichloromethane and carbon tetrachloride (CH4, CH3CI, CH2Cl2, CHCl3 and CCl4) in zeolitic imidazolate framework-8 was investigated by density functional theory method, focusing on the swing effect implemented by the reorientation of 2-methylimidazole linkers, It was shown that the attachment energy is in the order of CCI4 (-19.5 kJ/mol) < CHCl3 (-17.0 kJ/mol) < CH4 (-16.5 kJ/mol) < CH2Cl2 (-15.4 kJ/mol) < CH3Cl (-13.8 kJ/mol) and the order of diffusion energy barrier is CH4 (33 kJ/mol) < CH2Cl2 (6.5 kJ/mol) < CH3Cl (13.5 kJ/mol) < CHCl3 (56.9 kJ/mol). It is hopeful that the characterization of the details of adsorption process on thermodynamics could serve as an important stepping stone for understanding the adsorption process during uptake experiments and therefore illuminate the way of some other ideas such as theoretical explain/prediction on the performance of porous materials. (C) 2017 Elsevier Inc. All rights reserved.