A complementary experimental and computational study on methanol adsorption isotherms of H-ZSM-5

) due to pore plugging caused by partial dislodgement of framework Al on steam treatment. Implications of the steam treatment on the methanol adsorption capacity of the zeolites are reflected in the experimental methanol adsorption isotherms, collected (in the pressure range between 0 and 12 kPa) at room temperature under equilibrium, which find that the overall methanol uptake is lower for s-ZSM-5 than for f-ZSM-5. The GCMC simulations show that the nature, location and distribution of acidic hydroxyls determine the methanol adsorption capacity, geometry and hence the isotherm profiles of f-ZSM-5 and s-ZSM-5. The GCMC simulations provide insight into the different adsorption sites and their reactivity towards methanol which paves the way not only to describe the isotherms of f-ZSM-5 and s-ZSM-5 but also offers a means to understand better the deactivation of ZSM-5 by steam (leading to dealumination) and subtle differences in surface adsorbed species on ZSM-5 procured from different sources.