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
✦ LIBER ✦
A DFT–ONIOM study on the effect of extra-framework aluminum on USY zeolite acidity
✍ Scribed by Nilton Rosenbach Jr.; Claudio J.A. Mota
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 565 KB
- Volume
- 336
- Category
- Article
- ISSN
- 0926-860X
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