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Science 28 January 2005:
Vol. 307. no. 5709, pp. 555 - 558
DOI: 10.1126/science.1106435
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Reports

Ammonia Synthesis from First-Principles Calculations

K. Honkala,1,2 A. Hellman,4 I. N. Remediakis,1,2 A. Logadottir,1,2 A. Carlsson,4 S. Dahl,4 C. H. Christensen,1,3 J. K. Nørskov1,2*

The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was used as the link between the catalyst material and the theoretical treatment, the calculated rate was within a factor of 3 to 20 of the experimental rate. This offers hope for computer-based methods in the search for catalysts.

1 Center for Atomic-Scale Materials Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark.
2 Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark.
3 Department of Chemistry, Technical University of Denmark, DK-2800 Lyngby, Denmark.
4 Haldor Topsøe A/S, Nymøllevej 55, DK-2800 Lyngby, Denmark.

* To whom correspondence should be addressed. E-mail: norskov{at}fysik.dtu.dk

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