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On the nature of superactive centers in H-ZSM-5 zeolites: Quantum chemical calculations

โœ Scribed by M.J. Filatov; A.G. Pelmenschikov; G.M. Zhidomirov


Publisher
Elsevier Science
Year
1993
Weight
575 KB
Volume
80
Category
Article
ISSN
0304-5102

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The structures and energetics associated with the adsorption of ethene and four butene isomers on H-ZSM-5 zeolite have been studied using a 46T cluster and calculated at the ONIOM2(B3LYP/6-311++G(d,p):UFF) level. The adsorption energy for ethene-zeolite complex is predicted to be -8.17 kcal/mol, whi