The thermodesorption mechanism of ammonia from Ru(0 0 0 1)

Surface Science

Volumn 600, Issue 5, 2006, Pages 1054-1059

  Tautermann, Christofer S ^a   Wellenzohn, Bernd ^b   Clary, David C ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Ammonia; Density functional calculations; Ruthenium; Single crystal surface; Thermal desorption

Indexed keywords

DESORPTION; HYDROGEN; MATHEMATICAL MODELS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; RUTHENIUM;

SINGLE CRYSTAL SURFACE; THERMAL DESORPTION; TRANSITION STATE THEORY;

AMMONIA;

EID: 33644604120     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.12.032     Document Type: Article

References (59)

1. F. Haber, and G. van Oordt Z. Anorg. Chem 43 1905 111
2. K.-I. Aika, H. Hori, and A. Ozaki J. Catal. 27 1972 424
3. S. Dahl, P.A. Taylor, E. Törnqvist, and I. Chorkendorff J. Catal. 178 1998 679
4. C.J.H. Jacobsen, S. Dahl, P.L. Hansen, E. Törnqvist, L. Jensen, H. Topsøe, D.V. Prip, P.B. Møenshaug, and I. Chorkendorff J. Mol. Catal. A 163 2000 19
5. D. Szmigiel, H. Bielawa, M. Kurtz, O. Hinrichsen, M. Muhler, W. Raróg, S. Jodzis, Z. Kowalczyk, L. Znak, and J. Zieliński J. Catal. 205 2002 205
6. S. Wu, J. Chen, X. Zheng, H. Zeng, C. Zheng, and N. Guan Chem. Commun. 19 2003 2488
7. K. Aika Angew. Chem. Int. Ed. Engl. 25 1986 558
8. Á. Logadóttir, and J.K. Nørskov J. Catal. 220 2003 273
9. H. Shi, K. Jacobi, and G. Ertl J. Chem. Phys. 102 1995 1432
10. T.H. Rod, Á. Logadóttir, and J.K. Nørskov J. Chem. Phys. 112 2000 5343
11. C. Zhang, Z.-P. Liu, and P. Hu J. Chem. Phys. 115 2001 609
12. C.J. Zhang, M. Lynch, and P. Hu Surf. Sci. 496 2002 221
13. A. Volpi, and D.C. Clary J. Phys. Chem. B 108 2004 336
14. T. Hertel, M. Wolf, and G. Ertl J. Chem. Phys. 102 1995 3414
15. W. Nessler, K.-H. Bornscheuer, T. Hertel, and E. Hasselbrink Chem. Phys. 205 1996 205
16. L. Bartels, M. Wolf, T. Klamroth, P. Saalfrank, A. Kühnle, G. Meyer, and K.-H. Rieder Chem. Phys. Lett. 313 1999 544
17. P. Saalfrank, S. Holloway, and G.R. Darling J. Chem. Phys. 103 1995 6720
18. E. Hasselbrink, M. Wolf, S. Holloway, and P. Saalfrank Surf. Sci. 363 1996 179
19. M. Torri, Z.W. Gortel, and R. Teshima Phys. Rev. B 58 1998 13982
20. A.R. Burns, E.B. Stechel, D.R. Jennison, and Y.S. Li J. Chem. Phys. 101 1994 6318
21. Z. Rosenzweig, and M. Asscher J. Chem. Phys. 96 1992 4040
22. L.R. Danielson, M.J. Dresser, E.E. Donaldson, and J.T. Dickinson Surf. Sci. 71 1978 599
23. L.R. Danielson, M.J. Dresser, E.E. Donaldson, and D.R. Sandstrom Surf. Sci. 71 1978 615
24. C. Benndorf, and T.E. Maddey Surf. Sci. 135 1983 164
25. J.E. Parmeter, Y. Wang, C.B. Mullins, and W.H. Weinberg J. Chem. Phys. 88 1988 5225
26. Y.-K. Sun, Y.-Q. Wang, C.B. Mullins, and W.H. Weinberg Langmuir 7 1991 1689
27. K. Jacobi, Y. Wang, C.Y. Fang, and H. Dietrich J. Chem. Phys. 115 2001 4306
28. Y. Wang, and K. Jacobi J. Phys. Chem. B 108 2004 14726
29. J.Z.H. Zhang J. Chem. Phys. 96 1992 4729
30. V.N. Strekalov, and D.V. Strekalov Phys. Rev. A 65 2002 062901-1
31. T.N. Truong, D.G. Truhlar, J.R. Chelikowsky, and M.Y. Chou J. Phys. Chem. 94 1990 1973
32. R.T. Skodje, D.G. Truhlar, and B.C. Garrett J. Phys. Chem. 85 1981 3019
33. K.M. Neyman, M. Staufer, V.A. Nasluzov, and N. Rösch J. Mol. Catal. A 119 1997 245
34. D.J. Dooling, R.J. Nielsen, and L.J. Broadbelt Chem. Eng. Sci. 54 1999 3399
35. Z. Cao, H. Wan, and Q. Zhang J. Chem. Phys. 119 2003 9178
36. M. Staufer, K.M. Neyman, P. Jakob, V.A. Nasluzov, D. Menzel, and N. Rösch Surf. Sci. 369 1996 300
37. C.S. Tautermann, and D.C. Clary J. Chem. Phys. 122 2005 134702
38. D.R. Lide CRC Handbook of Chemistry and Physics 1997 CRC Press Boca Raton, New York
39. T. Carrington Jr., and W.H. Miller J. Chem. Phys. 81 1984 3942
40. D. Lu, and D.G. Truhlar J. Chem. Phys. 99 1993 2723
41. W. Koch, and M.C. Holthausen A Chemists Guide to Density Functional Theory 2001 Wiley-VCH Verlag GmbH Weinheim
42. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
43. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
44. A.D. Becke J. Chem. Phys. 98 1993 5648
45. S. Yanagisawa, T. Tsuneda, and K. Hirao J. Comput. Chem. 22 2001 1995
46. T.H. Dunning Jr., and P.J. Hay Modern Theoretical Chemistry 1976 Plenum Press New York
47. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270
48. W.R. Wadt, and P.J. Hay J. Chem. Phys. 82 1985 284
49. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
50. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, and J.A. Pople Gaussian 98, Revision A.7 1998 Gaussian, Inc. Pittsburgh, PA
51. H. Eyring J. Chem. Phys. 3 1935 107
52. D.G. Truhlar, B.C. Garrett, and S.J. Klippenstein J. Phys. Chem. 100 1996 12771
53. D.G. Truhlar, and B.C. Garrett Ann. Rev. Phys. Chem. 35 1984 159
54. R.A. Marcus, and E. Coltrin J. Chem. Phys. 67 1977 2609
55. B.C. Garrett, and D.G. Truhlar J. Phys. Chem. 83 1979 2921
56. NIST computational chemistry comparison and benchmark database, NIST standard reference database number 101, 2004.
57. M. Page, and J.W. McIver J. Chem. Phys. 88 1988 922
58. E. Wigner Z. Phys. Chem. B 32 1932 203
59. O. Hinrichsen Catal. Today 53 1999 177