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.