Adsorption of Nitrogen Monoxide and Carbon Monoxide on Copper-Exchanged ZSM-5: A Cluster and Embedded Cluster Study
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چکیده
منابع مشابه
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: The Journal of Physical Chemistry B
سال: 2001
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp004280g