Influences of Brönsted Acidic Sites in H[Al]ZSM‐5 on Polarization and Electronegativity of Ethene Studied by Molecular Dynamics

Abstract

M d e d a r dynamics simulationhas been performed for stdying tbe polaridon and*eledmnegativity d etheae mdecules near tbemoleeules am pdarized most at the edges d interseaiolrs andlerstatthe5egrnen~dchannels.oothemtnlry,the higktbal molecular eledroneptivity is found at the centers of ChaMel segments. Al substitution slightly increases the mdecular dipole tmnnent, but hardly affects the mdecular electrooegstivity. Brksted acidic proton decreases the dipole moment of guest d d e , but increases the mdecular elmtronegativity . B M addic Sites in H[ All 2sM-5. 'zhe result shows that %&d AS-of Hererogene~l~ W p k , Ed. : Moffat, (ED103055 zHr\O, X . J. ; DONG, L. J . )