The Effect of exchangeable cations (Mg, Sr, Ca, Na, Cd) on the hydrogen adsorption values in zeolite LTA

The adsorption of molecular hydrogen on zeolite LTA containing various exchangeable cations (Mg, Sr, Ca, Na, Cd) have been simulated employing grand canonical monte carlo (GCMC) procedure for a temperature 77 K and a pressure range of 0–10 bars. Quantum effects were included in the simulations through the Feynman-Hibbs effective potential. The simulation results were compared with experimentally measured values at 77 K and indicated a good quantitative agreement. The results showed that hydrogen adsorption in zeolites is strongly dependent upon pressure, and also on cation type in the zeolite framework, and the highest storage capacity was obtained for CaA.