Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11

The primary adsorption sites in two representative zeolite imidazolate frameworks (ZIF), ZIF-8 and ZIF-11, have been identified by molecular dynamics (MD) techniques. MD simulations reveal two symmetry-independent adsorption sites in ZIF-8. The first adsorption site is located above the imidazolate ring, in proximity of the C═C bond. The second one is in the pore channel. In ZIF-11, an additional adsorption site located on top of the benzene ring is identified.