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Predicting catalysis: understanding ammonia synthesis from first-principles calculations
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2006 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, 17719-17735 p.Article in journal (Refereed) Published
Abstract [en]

Here, we give a full account of a large collaborative effort toward an atomic-scale understanding of modern industrial ammonia production over ruthenium catalysts. We show that overall rates of ammonia production can be determined by applying various levels of theory (including transition state theory with or without tunneling corrections, and quantum dynamics) to a range of relevant elementary reaction steps, such as N(2) dissociation, H(2) dissociation, and hydrogenation of the intermediate reactants. A complete kinetic model based on the most relevant elementary steps can be established for any given point along an industrial reactor, and the kinetic results can be integrated over the catalyst bed to determine the industrial reactor yield. We find that, given the present uncertainties, the rate of ammonia production is well-determined directly from our atomic-scale calculations. Furthermore, our studies provide new insight into several related fields, for instance, gas-phase and electrochemical ammonia synthesis. The success of predicting the outcome of a catalytic reaction from first-principles calculations supports our point of view that, in the future, theory will be a fully integrated tool in the search for the next generation of catalysts.

Place, publisher, year, edition, pages
2006. Vol. 110, 17719-17735 p.
National Category
Computer and Information Science
Identifiers
URN: urn:nbn:se:kth:diva-75445OAI: oai:DiVA.org:kth-75445DiVA: diva2:490487
Note

QC 20120305

Available from: 2012-02-05 Created: 2012-02-05 Last updated: 2016-12-12Bibliographically approved

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