| Attributs | Valeurs |
|---|
| type
| |
| Is Part Of
| |
| Subject
| |
| Title
| - Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5
|
| has manifestation of work
| |
| related by
| |
| Author
| |
| Abstract
| - Benzene alkylation with ethene over zeolite H-ZSM-5 has been investigated using density functional theory. Three different reaction mechanismstwo one-step schemes and one two-step schemehave been studied on three cluster models of increasing size representing parts of the H-ZSM-5 framework. In the one-step schemes ethene protonation and C−C bond formation occur simultaneously. The two-step scheme starts with the formation of a stable ethoxide intermediate which subsequently reacts with benzene to form the reaction product. Activation energies obtained from the DFT results have been improved by single-point MP2 calculations. The calculated intrinsic activation energies of the one-step schemes are similar to the activation energy of the alkylation step in the two-step scheme. Numerical values of the MP2 corrected activation energies are in good agreement with experimental data. The largest cluster (33 T-atoms) was found to stabilize protonated ethylbenzene as a stable intermediate. The results of this study show the importance of using relatively large clusters for investigations of hydrocarbon transformation occurring in zeolites.
|
| Alternative Title
| - Benzene Alkylation with Ethene over H-ZSM-5
|
| is part of this journal
| |
