A computational study of alkane hydrogen-exchange reactions on zeolites

Xiaobo Zheng, Paul Blowers

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


In this work, quantum chemical methods were applied to study light alkane hydrogen-exchange reactions on a zeolite cluster, RH + H3SiOAlH 2(OH′)SiH3 → RH′ + H3Si(OH) AlH2OSiH3. 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.

Original languageEnglish (US)
Pages (from-to)18-25
Number of pages8
JournalJournal of Molecular Catalysis A: Chemical
Issue number1-2
StatePublished - Dec 1 2005


  • Alkane
  • CBS method
  • Hydrogen exchange
  • Zeolite

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology
  • Physical and Theoretical Chemistry


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