DFT based microkinetic modeling of confinement driven [4 + 2] Diels–Alder reactions between ethene and isoprene in H-ZSM5

Abstract

We present a dispersion corrected periodic density functional theory investigation on the confinement driven catalysis of the [4+2] Diels-Alder cycloaddition reactions between ethene and isoprene by H-ZSM5. A detailed reaction...