Quantum chemical prediction of hydrocarbon cracking reactions

Xiaobo Zheng, Paul Blowers

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

Abstract

Ab initio methods are used to study the transition state structures and activation energies of ethane cracking, hydrogen exchange, and dehydrogenation reactions catalyzed by zeolites. The reactant and transition state structures are optimized by HF and MP2 methods and the final energies are calculated using a Complete Basis Set composite energy method. The computed activation barriers are 71.39 kcal/mole for cracking, 31.39 kcal/mole for hydrogen exchange and 75.95 kcal/mole for dehydrogenation using geometries optimized with the MP2 method. The barrier was the highest among all three ethane conversion reactions, indicating it is the most difficult reaction to take place. The relationship between activation barriers and zeolite deprotonation energies for each reaction are proposed so that accurate activation energies can be obtained when using different zeolites as catalysts. This is an abstract of a paper presented at the AIChE Annual Meeting (Austin, TX 11/7-12/2004).

Original languageEnglish (US)
Title of host publicationAIChE Annual Meeting, Conference Proceedings
StatePublished - 2004
Event2004 AIChE Annual Meeting - Austin, TX, United States
Duration: Nov 7 2004Nov 12 2004

Other

Other2004 AIChE Annual Meeting
CountryUnited States
CityAustin, TX
Period11/7/0411/12/04

Fingerprint

Zeolites
Dehydrogenation
Ethane
Hydrocarbons
Ion exchange
Activation energy
Chemical activation
Hydrogen
Deprotonation
Catalysts
Geometry
Composite materials

Keywords

  • CBS method
  • Cluster approach
  • Ethane
  • Zeolite

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)
  • Energy(all)

Cite this

Zheng, X., & Blowers, P. (2004). Quantum chemical prediction of hydrocarbon cracking reactions. In AIChE Annual Meeting, Conference Proceedings

Quantum chemical prediction of hydrocarbon cracking reactions. / Zheng, Xiaobo; Blowers, Paul.

AIChE Annual Meeting, Conference Proceedings. 2004.

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

Zheng, X & Blowers, P 2004, Quantum chemical prediction of hydrocarbon cracking reactions. in AIChE Annual Meeting, Conference Proceedings. 2004 AIChE Annual Meeting, Austin, TX, United States, 11/7/04.
Zheng X, Blowers P. Quantum chemical prediction of hydrocarbon cracking reactions. In AIChE Annual Meeting, Conference Proceedings. 2004
Zheng, Xiaobo ; Blowers, Paul. / Quantum chemical prediction of hydrocarbon cracking reactions. AIChE Annual Meeting, Conference Proceedings. 2004.
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