Insights into ammonia synthesis from first-principles

Abstract

A new set of measurements is used to further test a recently published first-principles model for the ammonia (NH 3) synthesis on an unpromoted Ru-based catalyst. A direct comparison shows an overall good agreement in NH 3 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 N 2 is unity under all considered conditions, whereas the reaction orders of H 2 and NH 3 depend on reaction conditions.