Modulation of the mechanical energy storage performance of the MIL-47(VIV) metal organic framework by ligand functionalization

Abstract

The functionalization of the metal–organic framework MIL-47(V^IV) with ligands bearing bulky functional groups (–Br or –CF₃) has been envisaged as a possible route to enhance the mechanical energy storage performances of this family of hybrid porous materials. This exploratory work was carried out by coupling advanced experimental techniques (mercury intrusion and X-ray powder diffraction) supported by density functional theory calculations. MIL-47(V^IV)-BDC-CF₃ was demonstrated to be one of the most promising porous materials for mechanical energy-related applications with performance in terms of work energy which surpasses that of any porous solids reported so far.