Theoretical study of the carbonyl-ene reaction between formaldehyde and propylene on the MgY zeolite

► Adsorption of formaldehyde on MgY zeolite is stable. ► The energy barrier of carbonyl-ene reaction between formaldehyde and propylene on MgY is lower than the bare system. ► MgY zeolite can successfully preserve formaldehyde and catalyze carbonyl-ene reaction. ► All calculation by DFT/ONIOM2.