title: Improving the hydrogen storage properties of metal-organic framework by functionalization.
abstract: Based on the structure of MOF-808, different substituents were introduced to replace hydrogen atom on the phenyl ring of MOF-808. The GCMC method was used to study the effect of functional groups on the hydrogen storage properties of MOF-808-X (X = -OH, -NO2, -CH3, -CN, -I). The H2uptakes and isosteric heat of adsorption were simulated at 77 K. The results indicate that all these substituents have favorable impact on the hydrogen storage capacity, and -CN is found to be the most promising substituent to improve H2uptake. These results may be helpful for the design of MOFs with higher hydrogen storage capacity. Graphical abstract Atomistic structures of MOFs. (a) The structures of MOF-808-X. (b) Model of organic linker. Atom color scheme: C, gray; H, white; O, red; X, palegreen (X = -OH, -NO2, -CH3, -CN, -I).
authors.affiliation: School of Chemical Machinery& Safety, Dalian University of Technology, Dalian, 116024, China. 15004110853@163.com.
authors.forename: Liangzhi
authors.initials: L
authors.lastname: Xia
authors.affiliation: School of Chemical Machinery& Safety, Dalian University of Technology, Dalian, 116024, China.
authors.forename: Qing
authors.initials: Q
authors.lastname: Liu
authors.affiliation: School of Chemical Machinery& Safety, Dalian University of Technology, Dalian, 116024, China.
authors.forename: Fengling
authors.initials: F
authors.lastname: Wang
authors.affiliation: School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, China.
authors.forename: Jinming
authors.initials: J
authors.lastname: Lu
keywords: Functionalization; Hydrogen storage; Metal-organic framework; Porous material; Simulation