Experimental Measurements and Kinetic Modeling of CO/H₂/O₂/NOₓ Conversion at High Pressure

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Article on experimental measurements and kinetic modeling of CO/H₂/O₂/NOₓ conversion at high pressure.

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27 p.

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Rasmussen, Christian Lund; Hansen, Jørn; Marshall, Paul & Glarborg, Peter July 11, 2008.

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Article on experimental measurements and kinetic modeling of CO/H₂/O₂/NOₓ conversion at high pressure.

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27 p.

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Abstract: This paper presents results from lean CO/H₂/O₂/NOₓ oxidation experiments conducted at 20-100 bar and 600-900 K. The experiments were carried out in a new high-pressure laminar flow reactor designed to conduct well-defined experimental investigations of homogeneous gas phase chemistry at pressures and temperatures up to 100 bar and 925 K. The results have been interpreted in terms of an updated detailed chemical kinetic model, designed to operate also at high pressures. The model, describing H₂/O₂, CO/CO₂, and NOₓ chemistry, is developed from a critical review of data for individual elementary reactions, with supplementary rate constants determined from ab initio CBS-QB3 calculations. New or updated rate constants are proposed for important reactions, including OH + HO₂ ⇋ H₂O + O₂, CO + OH ⇋ [HOCO] ⇋ CO₂ + H, HOCO + OH ⇋ CO + H₂O₂, NO₂ + H₂ ⇋ HNO₂ + H, NO₂ + HO₂ ⇋ HONO/HNO₂ + O₂, and HNO₂ (+M) ⇋ HONO(+M). Further validation of the model performance is obtained through comparisons with flow reactor experiments from the literature on the chemical systems H₂/O₂, H₂/O₂/NO₂, and CO/H₂ O/O₂ at 780-1100 K and 1-10 bar., Moreover, introduction of the reaction CO + H₂O₂ → HOCO + OH into the model yields an improved prediction, but no final resolution, to the recently debated syngas ignition delay problem compared to previous kinetic models.

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  • International Journal of Chemical Kinetics, 2008, Hoboken: John Wiley & Sons, pp. 454-480

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  • Publication Title: International Journal of Chemical Kinetics
  • Volume: 40
  • Issue: 8
  • Page Start: 454
  • Page End: 480
  • Pages: 27
  • Peer Reviewed: Yes

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  • July 11, 2008

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  • March 17, 2015, 10:38 a.m.

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Rasmussen, Christian Lund; Hansen, Jørn; Marshall, Paul & Glarborg, Peter. Experimental Measurements and Kinetic Modeling of CO/H₂/O₂/NOₓ Conversion at High Pressure, article, July 11, 2008; [Hoboken, New Jersey]. (digital.library.unt.edu/ark:/67531/metadc501427/: accessed April 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.