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    Impact of OH Radical Generator Involvement in the Gas-Phase Radical Reaction Network on the Oxidative Coupling of Methane—A Simulation Study

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    DL 190612 OH Chemkin.pdf
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    Description:
    Accepted manuscript
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    Type
    Article
    Authors
    Li, Duanxing
    Baslyman, Walaa S.
    Sarathy, Mani cc
    Takanabe, Kazuhiro cc
    KAUST Department
    King Abdullah University of Science and Technology (KAUST)KAUST Catalysis Center (KCC) and Physical Sciences and Engineering Division (PSE) 4700 KAUST Thuwal 23955-6900 Saudi Arabia
    Chemical Engineering Program
    Clean Combustion Research Center
    Physical Science and Engineering (PSE) Division
    Biological and Environmental Sciences and Engineering (BESE) Division
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Date
    2019-07-17
    Submitted Date
    2019-05-15
    Permanent link to this record
    http://hdl.handle.net/10754/667462
    
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    Abstract
    The impact of OH• generation during the oxidative coupling of methane (OCM) is simulated using state-of-the-art gas-phase chemistry and a comprehensive chemical kinetic model. The inclusion of the quasi-equilibrated formation of OH• from a H2O–O2 mixture into the combustion chemistry network enhances the CH4 conversion rate and C2 selectivity, consistent with the previously proposed mechanism involving catalytically generated OH•. The OH-pathway increases the (Formula presented.) concentration resulting in an enhanced transformation rate from (Formula presented.) to C2H6 (second order in (Formula presented.)) more than CO (first order in (Formula presented.)). Relative to other H-abstracting radical species, the OH• weakens the sensitivity of the H abstraction rate constant to C—H bond energy, or lowers (Formula presented.), which comparatively slows the C2H6 conversion rate relative to CH4, thus enhancing C2 selectivity. Concurrent dehydrogenation of C2H6 to C2H4 maximizes the C2H4 selectivity even after O2 depletion. With the involvement of the OH•-mediated pathway, this study addresses the effects of temperature and CH4/O2 ratio on the achievable C2 selectivity and C2H4 yield. The maximum C2H4 yield reaches 32% at a CH4/O2 ratio of 3, temperature of 1100–1200 °C, and total pressure of 1 atm.
    Citation
    Li, D., Baslyman, W. S., Sarathy, S. M., & Takanabe, K. (2019). Impact of OH Radical Generator Involvement in the Gas-Phase Radical Reaction Network on the Oxidative Coupling of Methane—A Simulation Study. Energy Technology, 8(8), 1900563. doi:10.1002/ente.201900563
    Sponsors
    This work was partly supported by MHI Innovation Accelerator LLC. The work at King Abdullah University of Science and Technology (KAUST) was supported by the Office of Sponsored Research with funds given to the Clean Combustion Research Center and KAUST Catalysis Center. The authors are sincerely grateful for the valuable discussion with Drs. Tatsuya Shinagawa and Bhavin Siritanaratkul for fruitful discussion.
    Publisher
    Wiley
    Journal
    Energy Technology
    DOI
    10.1002/ente.201900563
    Additional Links
    https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.201900563
    ae974a485f413a2113503eed53cd6c53
    10.1002/ente.201900563
    Scopus Count
    Collections
    Articles; Biological and Environmental Sciences and Engineering (BESE) Division; Physical Science and Engineering (PSE) Division; Chemical Science Program; Chemical Engineering Program; KAUST Catalysis Center (KCC); Clean Combustion Research Center

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