Insights into ammonia synthesis from first-principles

A new set of measurements is used to further test a recently published first-principles model for the ammonia (NH3) synthesis on an unpromoted Ru-based catalyst. A direct comparison shows an overall good agreement in NH3 productivity between the model and the experiment. In addition, macro-properties, such as apparent activation energies and reaction orders, are calculated from the first-principles model. Our analysis shows that the reaction order of N2 is unity under all considered conditions, whereas the reaction orders of H2 and NH3 depend on reaction conditions.