Ammonia Synthesis from First-Principles Calculations

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. Whe...

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Bibliographic Details
Published in:Science (American Association for the Advancement of Science) 2005-01, Vol.307 (5709), p.555-558
Main Authors: Honkala, K., Hellman, A., Remediakis, I. N., Logadottir, A., Carlsson, A., Dahl, S., Christensen, C. H., Nørskov, J. K.
Format: Article
Language:English
Subjects:
Activation energy
Active sites
Ammonia
Analysis
Atoms
Catalysis
Catalysts
Chemical synthesis
Chemistry
Colloidal state and disperse state
Energy
Environmental conservation
Exact sciences and technology
General and physical chemistry
Kinetics
Metals
Molecules
Nanotechnology
Particle size distribution
Physical and chemical studies. Granulometry. Electrokinetic phenomena
Productivity
Scientific Concepts
Surface chemistry
Surface science
Sustainable agriculture
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Transmission electron microscopy
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Summary: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.
ISSN:0036-8075
1095-9203
DOI:10.1126/science.1106435