| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7962251 | Computational Materials Science | 2012 | 11 Pages |
Abstract
⺠Theoretical study of benzyl methyl ether production over a zeolite catalyst. ⺠Density functional theory and ONIOM approach were implemented for 3T and 36T cluster of zeolite, respectively. ⺠Results for ONIOM approach with PM3 and UFF method are comparable. ⺠The rate constants of the studied mechanism were calculated.
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Authors
S.X. Chong, Habibah A. Wahab, Hassan H. Abdallah,