Formation of NO in high temperature N2/O2/H2O mixtures - Re-evaluation of rate coefficients

Noémi A. Buczkó, Tamás Varga, I. Zsély, T. Turányi

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Abstract

A re-evaluation of the flow reactor experiments of Abian et al. (Int. J. Chem. Kinet. 2015; 47: 518-532) is presented. In these experiments nitrogen oxide formation was measured at atmospheric pressure in temperature range 1700-1810 K, using several mixtures containing different ratios of oxygen, nitrogen and water vapor. Based on the mechanism of Abian et al., the two most important reaction steps for NO formation (R1: NO + N = N2 + O and R2: N2O + O = 2 NO) were identified by local sensitivity analysis. For the optimization of the Arrhenius parameters of these reaction steps, 25 datapoints measured by Abian et al., two direct rate coefficient measurements (73 data points) and one theoretical calculation were used. The obtained mechanism with the optimized Arrhenius parameters (R1: A = 1.176·1010 cm3mol-1s-1, n = 0.935, E/R = -693.68 K; R2: A = 1.748·1016 cm3mol-1s-1, n = -0.557, E/R = 14447 K) described the results of the flow reactor experiments, direct measurements and theoretical calculations much better compared to the Abian et al. mechanism, and also several recent NOx mechanisms. The rate coefficients of these elementary reactions were obtained with low uncertainty in the temperature range of 1600 K to 2200 K.

Original languageEnglish
JournalEnergy and Fuels
DOIs
Publication statusAccepted/In press - Mar 23 2018

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ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology

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