QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y

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Adsorption of carbon monoxide in H-ZSM-5 and Li-ZSM-5 zeolites: an embedded ab initio cluster study

The absorption of carbon monoxide with H-ZSM-5 and metal-substituted Li-ZSM-5 zeolites has been investigated by Ž . using both cluster and embedded cluster approaches at the HFr6–31G d,p level of theory. For the H-ZSM-5 zeolite, the binding energy of CO on a 3T quantum cluster is predicted to be 2.25 kcalrmol for the C-bound complex. The O-bound complex was found to be less stable by about 0.84...

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ژورنال

عنوان ژورنال: Physical Chemistry Chemical Physics

سال: 2021

ISSN: 1463-9076,1463-9084

DOI: 10.1039/d0cp05392a