Effects of the zeolite framework on the adsorptions and hydrogen-exchange reactions of unsaturated aliphatic, aromatic, and heterocyclic compounds in ZSM-5 zeolite : a combination of perturbation theory (MP2) and a newly developed density functional theory (M06-2X) in ONIOM scheme
The confinement effect on the adsorption and reaction mechanism of unsaturated aliphatic, aromatic and heterocyclic compounds on H-ZSM-5 zeolite has been investigated by the four ONIOM methods (MP2:M06-2X), (MP2:B3LYP), (MP2:HF), and (MP2:UFF). The H-ZSM-5 'nanoreactor' porous intersection...
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