Dispersion energy effects on methane interaction within zeolite straight micropores: A computational investigation

► The interaction of methane with ZSM-5 porous substrate has been investigated by means of DFT and DFT-D calculations. ► Dispersion energies are crucial for a correct energetics and long range forces drive the adsorption processes. ► The same trend was observed considering H atom, H2 molecule and CH3 radical species.