Abstract
ABSTRACT The adsorption properties of two kinds of metal–organic frameworks (MOFs), PCN-228ʹ and PCN-230, have been studied by the grand canonical Monte Carlo (GCMC) method for the absorption of N2, H2, CH4/H2 mixed gas. Their pore size distributions are analysed by the Horvath-Kawazoe (HK) method. The PCN-230 exhibits an outstanding volumetric density for hydrogen storage endowed by its ultralow density and promising pore volume. While the PCN-228ʹ shows a great selectivity of 70 towards adsorption of the CH4/H2 gas mixture at low pressure, this type of MOF presents strong CH4 adsorption capacity, which is suitable for CH4/H2 mixed gas separation and purification.
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