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Theoretical studies of pentene cracking on zeolites: C–C β-scission processes by P Jeffrey Hay; Antonio Redondo; Yuejin Guo is a Materials Science article available to read on EtoBox.

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The C±C bond-breaking step of pentene adsorbed on a model zeolite cluster is examined using ab initio and density functional theory (DFT/B3LYP) electronic structure techniques as an example of the -scission process that arises in cracking of alkanes and alkenes. After pentene has been protonated by the acid site, the reactant for the cracking process corresponds to a pentyl cation covalently bound to the oxygen of the zeolite, ZO À ÀC 5 H 11 . The product of the C±C bond-breaking process is propene plus an ethyl cation bound to a neighboring oxygen. The energy of the transition state relative from B3LYP calculations is 60 kcal/mol relative to the pentyl cationic reactant. For the case of the branched ole®n methyl pentene, the transition state energy is slightly lower (55 kcal/mol), but the overall reaction energy is essentially the same as for pentene. The results are compared to the case of the gas phase pentyl carbenium ion.

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Author

P Jeffrey Hay; Antonio Redondo; Yuejin Guo

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0920-5861)

Published

1999

Language

LA

Field

Materials Science (Physical Sciences)