Publication: Research - peer-review › Conference article – Annual report year: 2006
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 N-2 is unity under all considered conditions, whereas the reaction orders of H-2 and NH3 depend on reaction conditions. (c) 2006 Elsevier B.V. All rights reserved.
|Conference||23rd European Conference on Surface Science|
|Period||04/09/05 → 09/09/05|
|Citations||Web of Science® Times Cited: 11|
- Density functional theory, Monte Carlo simulations, Catalysis, Surface chemical reaction, Ruthenium, NH3 synthesis
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