Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments

De Wispelaere, Kristof; Martinez-Espin, Juan S.; Hoffmann, Max J.; Svelle, Stian; Olsbye, Unni; Bligaard, Thomas

doi:10.1016/j.cattod.2018.02.042

Title: Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments

Journal Article · 23 February 2018 · Catalysis Today

DOI: https://doi.org/10.1016/j.cattod.2018.02.042 · OSTI ID:1461966

^[1]; Martinez-Espin, Juan S. ^[2]; Hoffmann, Max J. ^[3]; Svelle, Stian ^[4]; Olsbye, Unni ^[4]; Bligaard, Thomas ^[3]

SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis; Stanford Univ., CA (United States). Dept. of Chemical Engineering; Ghent Univ. (Belgium). Center for Molecular Modeling
Univ. of Oslo (Norway). Centre for Materials Science and Nanotechnology. Dept. of Chemistry; Haldor Topsøe A/S, Kongens Lyngby (Denmark)
SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis; Stanford Univ., CA (United States). Dept. of Chemical Engineering
Univ. of Oslo (Norway). Centre for Materials Science and Nanotechnology. Dept. of Chemistry

In methanol-to-hydrocarbon chemistry, methanol and dimethyl ether (DME) can act as methylating agents. Therefore, in this paper we focus on the different reactivity of methanol and DME towards benzene methylation in H-ZSM-5 at operating conditions by combining first principles microkinetic modeling and experiments. Methylation reactions are known to follow either a concerted reaction path or a stepwise mechanism going through a framework-bound methoxide. By constructing a DFT based microkinetic model including the concerted and stepwise reactions, product formation rates can be calculated at conditions that closely mimic the experimentally applied conditions. Trends in measured rates are relatively well reproduced by our DFT based microkinetic model. We find that benzene methylation with DME is faster than with methanol but the difference decreases with increasing temperature. At low temperatures, the concerted mechanism dominates, however at higher temperatures and low pressures the mechanism shifts to the stepwise pathway. This transition occurs at lower temperatures for methanol than for DME, resulting in smaller reactivity differences between methanol and DME at high temperature. Finally, our theory-experiment approach shows that the widely assumed rate law with zeroth and first order in oxygenate and hydrocarbon partial pressure is not generally applicable and depends on the applied temperature, pressure and feed composition.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States); Ghent Univ. (Belgium); Univ. of Oslo (Norway)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Belgian American Educational Foundation (BAEF); Research Foundation - Flanders (FWO) (Belgium); European Union (EU)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1461966

Alternate ID(s):: OSTI ID: 1591661

Journal Information:: Catalysis Today, Journal Name: Catalysis Today Vol. 312; ISSN 0920-5861

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
zeolites
methanol-to-hydrocarbons
microkinetic modeling
methylation
methanol
dimethyl ether

Title: Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments

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