Computational Study of CO<sub>2</sub> Storage in Metal−Organic Frameworks

In this work a systematic computational study was performed to investigate the effects of organic linker, pore size and topology, and the electrostatic fields on the adsorption and diffusion behaviors of CO<sub>2</sub> in nine typical metal−organic frameworks (MOFs), showing that the high CO<sub>2</sub> storage capacity achieved in MOFs is a complex interplay of these structural properties. Under practical application conditions, MOFs show higher CO<sub>2</sub> storage capacity than both zeolites and carbon materials, and the suitable pore size is between 1.0 and 2.0 nm. For MOFs with pore size located in the above range, the larger the accessible surface area and free volume, the higher the CO<sub>2</sub> storage capacity can be achieved in practical applications. In addition, this work shows that the self-diffusivity of CO<sub>2</sub> in the MOFs is comparative in magnitude with that of zeolites.