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200517.fm Page 25 Friday, March 18, 2005 2:52 PM
2005
Heterogeneous catalysis
H 2000
Ammonia Synthesis from First-Principles Calculations. — DFT calculations are
to predict the rate of NH3 synthesis over a nanoparticle Ru catalyst. The results
17- 025 used
are in good agreement with rate measurements performed over a wide range of industrially relevant synthesis conditions. The only experimental input included is the particle size distribution for the Ru catalyst, which is determined from TEM. It is suggested
that DFT calculations may be useful for computer-based methods in the search for catalysts. — (HONKALA, K.; HELLMAN, A.; REMEDIAKIS, I. N.; LOGADOTTIR,
A.; CARLSSON, A.; DAHL, S.; CHRISTENSEN, C. H.; NOERSKOV*, J. K.; Sci.
(Washington, D. C., USA) 307 (2005) 5709, 555-558; Dep. Phys., Tech. Univ. Den.,
DK-2800 Lyngby, Den.; Eng.) — W. Pewestorf
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