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Theoretical ONIOM2 Study on Pyridine Adsorption in the Channels and Intersection of ZSM-5

✍ Scribed by Yuan, Shuping; Shi, Wei; Li, Bingrui; Wang, Jianguo; Jiao, Haijun; Li, Yong-Wang

Book ID
126472176
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
524 KB
Volume
109
Category
Article
ISSN
1089-5639

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✍ Supawadee Namuangruk; Duangkamol Tantanak; Jumras Limtrakul πŸ“‚ Article πŸ“… 2006 πŸ› Elsevier Science 🌐 English βš– 417 KB

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