MOF-5上甲醇、乙醛和丙酮吸附机理的密度泛函理论研究  

Adsorption mechanism of methanol,acetaldehyde and acetone on MOF-5 with density functional theory

作　　者：吴永标[1] 刘德飞[1] 吴颖[1] 奚红霞[1] 

机构地区：[1]华南理工大学化学与化工学院,广东广州510641

出　　处：《化工学报》2013年第8期2891-2897,共7页CIESC Journal

基　　金：国家自然科学基金项目(20936001;21176084);广东省自然科学基金团队项目(S2011 030001366);国家高技术研究发展计划项目(2013AA065005)~~

摘　　要：采用密度泛函理论对甲醇、乙醛和丙酮3种VOCs气体在MOF-5中的吸附机理进行了系统的理论研究,结果表明:3种气体分子在MOF-5中的吸附位置主要有4种,分别为大胞腔中的金属簇Zn4O、苯环BDC位置和小胞腔中的金属簇Zn4O、苯环BDC位置,其中在金属簇Zn4O位置吸附能皆为最大。对比甲醇、乙醛和丙酮的结构特性和在MOF-5中的吸附能,结果预测:在有机配体苯环中引入吸电子基团有利于甲醇这类含有羟基基团的有机分子在MOF-5上的吸附,而引入给电子基团或更多含氧官能团,则有利于增强乙醛和丙酮这类含有羰基基团的有机分子与MOF-5的吸附作用。The density functional theory is used to study the adsorption mechanism of volatile organic compounds（VOCs）on MOF-5,including methanol,acetaldehyde and acetone.The results show that these VOC molecules are adsorbed in four adsorption sites of MOF-5 and Zn4O clusters are the most favorable adsorption sites.Comparison and analysis on the structural properties and adsorption energy of VOC molecules adsorbed on MOF-5 indicate that the functional groups play the key role.The introduction of electron-withdrawing functional groups to the aromatic rings of MOF-5 increases the interaction between organic molecules containing hydroxyl（such as methanol）and MOF-5 frameworks.The introduction of electron-donating functional groups and oxygen containing groups to the organic linkers increases the adsorption capacity of organic molecules containing carbonyl（such as acetaldehyde and acetone）in MOF-5.

关 键 词：金属-有机骨架材料 密度泛函理论 甲醇 乙醛 丙酮 吸附 VOCS 

分 类 号：TQ021.9[化学工程]