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A computational study of alkane hydrogen-exchange reactions on zeolites

Authors
Journal
Journal of Molecular Catalysis A Chemical
1381-1169
Publisher
Elsevier
Publication Date
Volume
242
Identifiers
DOI: 10.1016/j.molcata.2005.07.029
Keywords
  • Zeolite
  • Alkane
  • Hydrogen Exchange
  • Cbs Method
Disciplines
  • Chemistry
  • Physics

Abstract

Abstract In this work, quantum chemical methods were applied to study light alkane hydrogen-exchange reactions on a zeolite cluster, RH + H 3SiOAlH 2(OH′)SiH 3 → RH′ + H 3Si(OH)AlH 2OSiH 3. Methane, ethane, propane, and butane reactions were investigated. The reactants, products, and transition state structures were optimized using the B3LYP density functional theory method and the final energies were calculated using CBS-QB3, a complete basis set composite energy method. The computed activation barriers ranged from 28.32 kcal/mol for secondary hydrogen exchange of butane to 33.53 kcal/mol for methane. The relationship between activation energy and deprotonation energy was also investigated and a linear correlation was proposed in this work.

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