Ammonia synthesis from first-principles calculations.
Science
; 307(5709): 555-8, 2005 Jan 28.
Article
en En
| MEDLINE
| ID: mdl-15681379
ABSTRACT
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.
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Bases de datos:
MEDLINE
Idioma:
En
Revista:
Science
Año:
2005
Tipo del documento:
Article
País de afiliación:
Dinamarca