Effects of the zeolite framework on the adsorption of ethylene and benzene on alkali-exchanged zeolites: an ONIOM study
β Scribed by Karan Bobuatong; Jumras Limtrakul
- Book ID
- 108471301
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 457 KB
- Volume
- 253
- Category
- Article
- ISSN
- 0926-860X
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π SIMILAR VOLUMES
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
Adsorption of methanol on the H-zeolite and ion-exchanged M-zeolites (M = Li, Na, and K) has been investigated using 3T cluster model at the B3LYP/6-31++G(d,p) and MP2/6-31++G(d,p) levels and 5T cluster model at B3LYP/6-31++G(d,p) level of theory. The adsorption energy of methanol on the M-zeolites