%A Xiao-Dong Li, Hong Zhang, Yong-Jian Tang, Chao-Yang Wang %T Adsorption and separation of methane/hydrogen in octaphenylsilsesquioxane based covalently-linked organic-inorganic hybrid framework %0 Journal Article %D 0 %J Front. Phys. %J Frontiers of Physics %@ 2095-0462 %R 10.1007/s11467-011-0243-7 %P 453-460 %V %N %U {https://journal.hep.com.cn/fop/EN/10.1007/s11467-011-0243-7 %8 2012-08-01 %X

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.