Journal
SCIENCE
Volume 307, Issue 5709, Pages 555-558Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.1106435
Keywords
-
Categories
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available