Formation of NO in High-Temperature N2/O2/H2O Mixtures: Re-evaluation of Rate Coefficients

Abstract

A re-evaluation of the flow reactor experiments of Abian et al. (Abian, M.; Alzueta, M. U.; Glarborg, P. Formation of NO from N2/O2 Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO. Int. J. Chem. Kinet. 2015, 47, 518−532, DOI: 10.1002/kin.20929) is presented. In these experiments, nitrogen oxide formation was measured at atmospheric pressure in the temperature range of 1700–1810 K using several mixtures containing different ratios of oxygen, nitrogen, and water vapor. On the basis of the mechanism of Abian et al., the two most important reaction steps for NO formation (reaction R1, NO + N = N2 + O; reaction R2, N2O + O = 2 NO) were identified by local sensitivity analysis. For the optimization of the Arrhenius parameters of these reaction steps, 25 data points 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 (reaction R1, A = 1.176 × 1010 cm3 ...