A density functional theory study of a series of functionalized metal-organic frameworks

To develop synthetic strategies toward efficient hydrogen storage materials, density functional theory calculations were performed on a series of isoreticular metal-organic frameworks (IRMOFs) containing functionalized organic linkers. Based on the shape of the frontier orbitals and the electrostatic potential maps of a various IRMOFs, it was predicted that the electronic structure of the organic linker plays an important role in the hydrogen storage capacity of these materials. This is supported by hydrogen adsorption measurements, which reveal greater hydrogen storage capacity in the amine-substituted framework.