Molecular simulation of hydrogen adsorption in organic zeolite

The adsorption of molecular hydrogen on model zeolites has been simulated employing Grand Canonical Monte Carlo (GCMC) procedure. The effects of cation type, available volume, surface area, temperature, pressure and pre-adsorbed organics such as benzene on the hydrogen uptake are analyzed. The hydrogen adsorption can be affected mainly by the available volume and surface area per g-zeolite at the same temperature and pressure. Increase of temperature results in the decrease of sorption intensity and capacity. The adsorption capacity correlates well with the pressure with high linearity at room temperature. Adsorption is lowered by the pre-adsorbed benzene molecule. The orientation and the number of benzene molecule in zeolite affect the adsorption capacity. The organic zeolite with larger available volume shows larger adsorption capacity.