A computational study of alkane hydrogen-exchange reactions on zeolites

Xiaobo Zheng, Paul Blowers

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

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
Volume242
Issue number1-2
DOIs
StatePublished - Dec 1 2005

Fingerprint

Zeolites
Alkanes
Methane
Butane
butanes
zeolites
Paraffins
alkanes
Hydrogen
methane
Propane
Deprotonation
Ethane
energy methods
hydrogen
propane
ethane
Density functional theory
Activation energy
Chemical activation

Keywords

  • Alkane
  • CBS method
  • Hydrogen exchange
  • Zeolite

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology
  • Materials Science (miscellaneous)

Cite this

A computational study of alkane hydrogen-exchange reactions on zeolites. / Zheng, Xiaobo; Blowers, Paul.

In: Journal of Molecular Catalysis A: Chemical, Vol. 242, No. 1-2, 01.12.2005, p. 18-25.

Research output: Contribution to journalArticle

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