Ammonia synthesis from first-principles calculations

Science

Volumn 307, Issue 5709, 2005, Pages 555-558

  Honkala, K ^a   Hellman, A ^b   Remediakis, I N ^a   Logadottir, A ^a   Carlsson, A ^b   Dahl, S ^b   Christensen, C H ^a   Norskov J K ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b HALDOR TOPSØE A S   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSTS; NANOSTRUCTURED MATERIALS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RUTHENIUM; SYNTHESIS (CHEMICAL); TRANSMISSION ELECTRON MICROSCOPY;

COMPUTER-BASED METHODS; NANOPARTICLES; QUANTUM CHEMICAL TREATMENT; SIZE DISTRIBUTION;

AMMONIA;

ALUMINUM; AMMONIA; MAGNESIUM; NANOPARTICLE; RUTHENIUM;

AMMONIA;

ARTICLE; CALCULATION; CATALYST; DENSITY FUNCTIONAL THEORY; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SYNTHESIS; TRANSMISSION ELECTRON MICROSCOPY;

EID: 12844254253     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1106435     Document Type: Article

References (29)

1. S. Linic, M. A. Barteau, J. Am. Chem. Soc. 125, 4034 (2003).
2. K. Reuter, D. Frenkel, M. Scheffler, Phys. Rev. Lett. 93, 116105 (2004).
3. M. Boudart, Top. Catal. 1, 405 (1994).
4. F. Haber, Nobel Prize Lecture 1918, in Nobel Lectures, Chemistry 1901-1921 (Elsevier, Amsterdam, 1966).
5. C. Bosch, Nobel Prize Lecture 1931, in Nobel Lectures, Chemistry 1922-1941 (Elsevier, Amsterdam, 1966).
6. A. Mittasch, Adv. Catal. 2, 81 (1950).
7. P. H. Emmett, S. Brunauer, J. Am. Chem. Soc. 55, 1738 (1933).
8. P. H. Emmett, S. Brunauer, J. Am. Chem. Soc. 56, 35 (1934).
9. F. Boszo, G. Ertl, M. Grunze, M. Weiss J. Catal. 49, 18 (1977).
10. G. Ertl, M. Weiss, S. B. Lee, Chem. Phys. Lett. 60, 391 (1979).
11. Z. Paal, G. Ertl, S. B. Lee, Appl. Surf. Sci. 8, 231 (1981).
12. G. Ertl, S. B. Lee, M. Weiss, Surf. Sci. 114, 527 (1982).
13. G. Ertl, J. Vac. Sci. Tecnnol. A 1, 1247 (1983).
14. N. D. Spencer, R. C. Schoonmaker, G. A. Somorjai, J. Catal. 74, 129 (1982).
15. D. R. Strongin, J. Carrazza, S. R. Bare, G. A. Somorjai, J. Catal. 103, 213 (1987).
16. D. R. Strongin, G. A. Somorjai, J. Catal. 109, 51 (1988).
17. P. Stoltze, J. K. Nørskov, Phys. Rev. Lett. 55, 2502 (1985).
18. J. A. Dumesic, A. A. Triviño, J. Catal. 116, 119 (1989).
19. M. Bowker, Top. Catal. 1, 165 (1994).
20. A. Logadottir, J. K. Nørskov, J. Catal. 220, 273 (2003).
21. A. Logadottir et al. J. Catal. 197, 229 (2001).
22. Materials and methods are available as supporting material on Science Online.
23. S. Dahl et al., Phys. Rev. Lett. 83, 1814 (1999).
24. S. Dahl, J. Sehested, C. J. H. Jacobsen, E. Törnqvist, I. Chorkendorff, J. Catal. 192, 391 (2000).
25. C. J. H. Jacobsen et al., J. Mol. Catal. A 163, 19 (2000).
26. B. Hammer, L. B. Hansen, J. K. Nerskov, Phys. Rev. B 59, 7413 (1999).
27. J. P. Perdew et al., Phys. Rev. B 46, 6671 (1992).
28. T. Bligaard et al., J. Phys. Chem. B 107, 9325 (2003).
29. We thank the Danish Center for Scientific Computing for computer resources. Supported by EU project no. HPRN-CT-2002-00170.