An investigation of light alkane conversion reactions on zeolites with a cluster approach

Xiaobo Zheng, Paul Blowers

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Light alkane catalytic conversion reactions on zeolites, including methane, ethane, propane, and iso-butane, were studied using density functional theory methods. The effect of zeolite acidity on the light alkane conversion reactions was studied. The calculated activation energies had good agreement with the available experimental data and the absolute errors were within a few kcal/mole. The activation barriers were the largest for dehydrogenation reactions, second highest for cracking reactions, and lowest for hydrogen exchange reactions, indicating the hydrogen exchange reactions were most energetically favorable. The zeolite acidity effect was mimicked by changing the terminating Si-H bond lengths of the zeolite cluster. Linear relationships were found between the activation energies and the deprotonation energies. Applying the correlations, activation energies could be predicted for different zeolite catalysts as long as their deprotonation energies are first acquired. This is an abstract of a paper presented at the AIChE Annual Meeting and Fall Showcase (Cincinnati, OH 1/04/2005).

Original languageEnglish (US)
Title of host publication05AIChE
Subtitle of host publication2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
PublisherAmerican Institute of Chemical Engineers
ISBN (Print)0816909962, 9780816909964
StatePublished - 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Publication series

NameAIChE Annual Meeting Conference Proceedings


Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Country/TerritoryUnited States
CityCincinnati, OH

ASJC Scopus subject areas

  • Energy(all)


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