Trace benzene removal from vinyl acetate with ZIFs: A computational study

Publication date: Available online 8 May 2019Source: Computational and Theoretical ChemistryAuthor(s): Dong Xiuqin, Chen Shumin, Chen Yifei, Zhang MinhuaAbstractThe removal of trace benzene from vinyl acetate with zeolitic imidazolate frameworks (ZIFs), a kind of metal-organic frameworks (MOFs) with formula unit M(IM)2 is studied. ZIF-2, ZIF-3, ZIF-6, ZIF-8, ZIF-10, and ZIF-68 are selected to study the adsorption of benzene and vinyl acetate. Density functional theory (DFT) method is used to study the interaction of the adsorbed molecules with the metal and organic linkers of ZIFs. Various adsorption positions are examined and the preferred configurations are obtained. The adsorption isotherms of benzene and vinyl acetate in pure components and benzene/vinyl acetate mixtures (0.01%/99.99%) in ZIFs at 373 K are obtained by molecular simulation. The calculation results showed that ZIF-68 has the highest selectivity for benzene.Graphical abstract

Source: Computational and Theoretical Chemistry - May 8, 2019 Category: Chemistry Source Type: research