Theoretical cross sections for electron collisions relevant for ammonia discharges part 1: NH3, NH2, and NH

Abstract

Abstract Besides being the worlds’ most important fertilizer precursor, ammonia could play an important role as hydrogen carrier in a decarbonized future. The efficient production and decomposition (or cracking) of ammonia are essential to this end. An electricity-driven technology of interest for both these processes are non-thermal plasmas. Plasma processes have the advantage of activating—even inert—molecules and initiating chemical reactions through electron collisions, rather than through conventional heating. However, a complete set of low-energy cross section data is not available for the electron collisions with ammonia (NH3) and its radicals, amidogen (NH2) and imidogen (NH). Here, we used the ab initio R-matrix method to determine theoretical cross sections for the low-energy electron collision processes with NH3, NH2, and NH. Additionally, we explored the contribution of the different processes towards dissociation (especially from electronic excited states). Where possible, we compared our theoretical cross section data with experimental data and/or previous recommendations. Lastly, our own recommended cross section data for the electron collisions are presented. Use of this complete set of electron collision data should contribute to a more accurate description of and better insights into the plasma-chemical kinetics behind plasma-assisted ammonia production and decomposition processes.