Ammonia synthesis from first principles calculations

Johanna Karoliina Honkala, Anders Hellman, Ioannis Remediakis, Ashildur Logadottir, A. Carlsson, Søren Dahl, Claus H. Christensen, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review


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 spinet. When the size distribution of ruthenium particles measured by transmission electron microscopy was used as the [ink 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.
Original languageEnglish
Issue number 5709
Pages (from-to)555-558
Publication statusPublished - 2005

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