The adsorption of carbon dioxide, methane and hydrogen molecules on zeoliticimidazolate framework-8 (ZIF-8) at room temperature and extremely high pressures has been simulated employing Grand Canonical Monte Carlo (GCMC) method. Some important physical amounts such as adsorption isotherms, and isosteric heats were studied. The adsorption isotherms of gases clearly showed that the adsorption capacity of CO2 is much higher than H2 and CH4 on ZIF-8 at ambient temperature and pressure up to 100 bar.
