N O2 dissociation on Ag(111) revisited by theory

Journal of Chemical Physics

Volumn 128, Issue 10, 2008, Pages

  Hellman, Anders ^a   Panas, Itai ^a   Grönbeck, Henrik ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DISSOCIATION; LOW TEMPERATURE EFFECTS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; SILVER;

ADSORPTION POTENTIAL ENERGY;

NITROGEN OXIDES;

EID: 40849105037     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2832303     Document Type: Article

References (42)

1. R. Burch, Catal. Rev. CTRVBY 0008-7645 46, 271 (2004).
2. K. Shimizu and A. Satsuma, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 2677 (2006).
3. S. K. So, R. Franchy, and W. Ho, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457524 91, 5701 (1989).
4. P. J. Goddard, J. West, and R. M. Lambert, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(78)90344-8 71, 447 (1978).
5. R. J. Behm and C. R. Brundle, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.572671 2, 1040 (1984).
6. M. Gajdoš, J. Hafner, and A. Eichler, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/1/002 18, 13 (2006).
7. M. P. Jigato, D. A. King, and A. Yoshimori, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)01273-1 300, 639 (1999).
8. Z. Liu, S. J. Jenkins, and D. A. King, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja049126c 126, 7336 (2004).
9. W. A. Brown, P. Gardner, M. P. Jigato, and D. A. King, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.469039 102, 7277 (1995).
10. W. A. Brown, P. Gardner, and D. A. King, J. Chem. Phys. JCPSA6 0021-9606 99, 7065 (1995).
11. C. I. Carlisle and D. A. King, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0033871 105, 3886 (2001).
12. G. Polzonetti, P. Alnot, and C. R. Brundle, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(90)90080-R 238, 226 (1990).
13. G. Polzonetti, P. Alnot, and C. R. Brundle, Surf. Sci. SUSCAS 0039-6028 238, 237 (1990).
14. W. A. Brown, P. Gardner, and D. A. King, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(95)00397-5 330, 41 (1995).
15. O. Autzen, C. Wesenberg, and E. Hasselbrink, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.196807 96, 196807 (2006).
16. C. Wesenberg, O. Autzen, and E. Hasselbrink, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2402163 125, 224707 (2006).
17. R. Franchy, F. Bartolucci, F. B. de Mongeot, F. Cemic, M. Rocca, U. Valbusa, L. Vattuone, S. Lacombe, K. Jacobi, K. B. K. Tang, J. Phys.: Condens. Matter JCOMEL 0953-8984 12, 53 (2000).
18. S. R. Bare, K. Griffiths, W. N. Lennard, and H. T. Tang, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(95)00670-2 342, 185 (1995).
19. H. Grönbeck, A. Hellman, and A. Gavrin, J. Phys. Chem. A JPCAFH 1089-5639 111, 6062 (2007).
20. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
21. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
22. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.7413 59, 7413 (1999).
23. S. R. Bahn and K. W. Jacobsen, Comput. Sci. Eng. CSENFA 1521-9615 4, 56 (2002).
24. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
25. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 78, 1396 (1997).
27. L. Bengtsson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.12301 59, 12301 (1999).
28. R. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990).
29. G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2005.04.010 36, 354 (2006).
30. P. Maragakis, S. A. Andreev, Y. Brumer, D. R. Reichman, and E. Kaxiras, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1495401 117, 4651 (2002).
31. J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.216401 95, 216401 (2005).
32. W. Li, C. Stampfl, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.075407 65, 075407 (2002).
33. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986).
34. R. D. Johnson, NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101, Release 12, 2005 (http://srdata.nist.gov/cccbdb).
35. A. Michaelides, M. L. Bocquet, P. Sautet, A. Alavi, and D. A. King, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)01699-8 367, 344 (2003).
36. M. E. Bartram, R. G. Windham, and B. Koel, Surf. Sci. SUSCAS 0039-6028 10.1016/0167-2584(87)90768-7 184, 57 (1987).
37. R. B. Getman and W. F. Schneider, J. Phys. Chem. C JPCCCK 1932-7447 111, 389 (2007).
38. P. J. Feibelman, B. Hammer, J. K. Nørskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp002302t 105, 4018 (2001).
39. H. Grönbeck, Surf. Sci. SUSCAS 0039-6028 559, 214 (2004).
40. B. Delley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458452 92, 508 (2000); B. Delley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1316015 113, 7756 (1990).
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision D.02, Gaussian, Inc., Wallingford, CT, 2004.
42. Y. Xu, J. Greeley, and M. Mavrikakis, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja043727m 127, 12823 (2005).