Kinetic model: of the work (Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides)
This work introduces a newly developed reaction mechanism for the oxidation of ammonia in freely propagating and burner-stabilized premixed flames as well as shock-tube, jet-stirred reactor, and plug-flow reactor experiments. The paper mainly focuses on pure ammonia and ammonia–hydrogen fuel blends. The reaction mechanism also considers the formation of nitrogen oxides as well as the reduction of nitrogen oxides depending upon the conditions of the surrounding gas phase. Doping of the fuel blend with NO2 can result in acceleration of H2 autoignition via the reaction NO2 + HO2 ⇋ HONO + O2, followed by the thermal decomposition of HONO, or deceleration of H2 oxidation via NO2 + OH ⇋ NO + HO2. The concentration of HO2 is decisive for the active reaction pathway. The formation of NO in burner-stabilized premixed flames is shown to demonstrate the capability of the mechanism to be integrated into a mechanism for hydrocarbon oxidation. This mechanism is the supplementary material to the work: Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides. https://pubs.acs.org/doi/10.1021/acs.energyfuels.8b01056 https://doi.org/10.1021/acs.energyfuels.8b01056 The above (link) mentioned article should be properly cited when used for research work and publication.
Steps to reproduce
The rate parameters adopted to develop the detailed chemical kinetic mechanism of H2 and CO in this work is mostly based on the recommendations of Baulch et al. 2005 (Journal of Physical and Chemical Reference Data 34, 757 (2005). https://doi.org/10.1063/1.1748524). Ammonia sub-mechanism is based on the published literature (see article: https://doi.org/10.1021/acs.energyfuels.8b01056)