Elementary reaction step model of the N-nitrosation of ammonia

Abstract

This contribution develops a comprehensive kinetic model of the N-nitrosation reaction mechanism, consisting almost entirely of elementary reaction steps and applies it to study the nitrosation of ammonia. The reaction mechanism features 26 species and 22 reactions, with 8 parallel reaction pathways for ammonia nitrosation and a side pathway for nitrous acid decomposition. We compiled forward and reverse rate constants for each of the reactions, either from the literature sources or by correlation with known rate and equilibrium constants. The concentration of each reaction species with respect to time can be obtained for any set of initial concentrations by invoking a simultaneous solution ..