Adsorption and separation of methane/hydrogen in octaphenylsilsesquioxane based covalently-linked organic-inorganic hybrid framework

Abstract

The adsorption and separation of CH₄/H₂ in two covalently-linked organic-inorganic hybrid frameworks polyoctaphenylsilsesquioxane (JUC-Z1) were computationally studied using the Grand Canonical Monte Carlo (GCMC) simulations. The results show that JUC-Z1 with Linde type A (LTA) and polycubane (zeolite code ACO) net topologies can adsorb up to 20.32, 18.57 mmol/g of CH4 and 19.04, 17.89 mmol/g of H₂ at 298 K and 10 MPa, respectively. For the adsorption of binary mixture, the selectivity of CH₄ over H2 in LTA-JUC-Z1 decrease gradually with the increase of the pressure or the CH₄ mole fraction of the mixture. As to ACO-JUC-Z1, the selectivity first increases at low pressure or CH₄ mole fraction, and then begins to decrease with the further increase of the corresponding amount. Anyhow, the two materials both exhibit excellent adsorption and separation capacities of CH₄/H₂.

Keywords

adsorption and separation / selectivity / GCMC / octaphenylsilsesquioxane

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