Molecular modeling of metal–organic frameworks for carbon dioxide separation applications

Abstract

Metal-organic frameworks (MOFs) are relatively new nanoporous materials having fascinating structural, physical, and chemical properties. MOFs, also known as porous coordination polymers (PCPs) or porous coordination networks (PCNs), are hybrid materials composed of single metal ions or polynuclear metal clusters linked by organic ligands through strong coordination bonds. MOFs have several useful properties such as very large surface areas, ultralow densities, uniformly structured pores, and good thermal and mechanical properties. The most significant advantage of MOFs over other traditional nanoporous materials is the ability to obtain pore structures with desired shape, size, and surface characteristics by variation of the organic ligands and metal clusters during synthesis. In this way, it is possible to obtain a large variety of unique materials by combining different metals and organic linkers. Hundreds of MOF materials with various physical and chemical characteristics have been synthesized to date. Most of the studies in the literature have focused on a few specific MOF groups such as isoreticular metal-organic frameworks (IRMOFs) [1], zeolite imidazolate frameworks (ZIFs) [2], covalent organic frameworks (COFs) [3], coordination polymers of Oslo (CPOs) [4, 5], Mate´riaux de l’Institut Lavoisier (MILs) [6], copper 1,3,5-benzenetricarboxylate (Cu-BTC) [7], and zinc 1,4- benzenedicarboxylic acid-triethylenediamine (Zn(bdc)(ted)0.5) [8].