Computational Study of CO₂ 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 CO₂ in nine typical metal−organic frameworks (MOFs), showing that the high CO₂ storage capacity achieved in MOFs is a complex interplay of these structural properties. Under practical application conditions, MOFs show higher CO₂ 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 CO₂ storage capacity can be achieved in practical applications. In addition, this work shows that the self-diffusivity of CO₂ in the MOFs is comparative in magnitude with that of zeolites.