Computational design of ligand insertion in open metal site MOFs for energy and environmental applications

Abstract

Among porous materials, metal-organic frameworks (MOFs) have ultrahigh porosity and large internal surface area. These properties make MOFs of interest for potential applications in $CO_2$ capture and storage, catalysts, sensors, water harvesting, drug delivery, and gas separation. In particular, the M-IRMOF-74 series, where “M” represents different metals, is equipped with open metal sites that can lead to very high gas adsorption. Moreover, MOF pore size can be controlled by changing the organic linker. To improve the material properties and structural stability of the M-IRMOF-74 materials, a pore space partition strategy has been suggested, in which regulated ligands are inserted at the center of MOFs. In this study, IRMOF-74 structures were designed through computer simulation using a novel ligand insertion strategy, forming a pore space partition strategy that can be applied to $CO_2$ capture, catalyst, water harvesting, and gas separation. This work can serve not only as a blueprint for researchers interested in designing optimal material but also as a demonstration of the importance of using rational computational materials design for energy/environmental applications.