Kinetic modeling of methane dehydroaromatization chemistry on Mo/Zeolite catalysts in packed-bed reactors

Canan Karakaya, Huayang Zhu, Robert J. Kee

Research output: Contribution to journalArticlepeer-review

49 Scopus citations

Abstract

This paper develops a detailed chemical kinetics reaction mechanism to represent methane dehydroaromatization (MDA) chemistry on bi-functional Mo/zeolite catalysts. The model is validated using a range of previously published results from packed-bed experiments. The reaction mechanism consists of four methane activation reactions on Mo2C sites. The resulting gas-phase hydrogen and ethylene continue to react on Brønsted acid sites within the zeolite structure using 46 reaction steps. In addition to the desired benzene formation, the model also predicts the formation of toluene, naphthalene, and other side products. In addition to reaction kinetics on the catalyst surfaces, the packed-bed model incorporates a Dusty-Gas model that accommodates ordinary and Knudsen diffusion as well as pressure-driven advection. Because the model represents essentially all published reports of MDA performance, it is reasonably expected that the model can be applied as a predictive tool to support reactor and process development.

Original languageEnglish
Pages (from-to)474-486
Number of pages13
JournalChemical Engineering Science
Volume123
DOIs
StatePublished - Feb 7 2015
Externally publishedYes

Funding

This research is supported by the Air Force Office of Scientific Research via a Basic Research Initiative grant (Drs. Michael Berman and Chiping Li program managers). We gratefully acknowledge insightful and helpful discussions with Profs. Anthony Dean (CSM), and Raul Lobo and Dionisios Vlachos (University of Delaware).

FundersFunder number
Air Force Office of Scientific Research

    Keywords

    • Benzene production
    • Gas to liquid
    • Methane dehydroaromatization
    • Mo/H-ZSM5
    • Non-oxidative coupling
    • Zeolite catalyst

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