Ammonia activation on platinum {1 1 1}: A density functional theory study

Surface Science

Volumn 600, Issue 9, 2006, Pages 1714-1734

  Offermans, W K ^a   Jansen, A P J ^a   van Santen, R A ^a  

^a ST/SKA   (Netherlands)

Author keywords

Ab initio quantum chemical methods and calculations; Ammonia oxidation; Density functional calculations; Lateral interactions; Pt 1 1 1 ; Reaction kinetics; Surface chemistry; Vibrational modes; Work function

Indexed keywords

AMMONIA; DEHYDROGENATION; ENTROPY; MATHEMATICAL MODELS; OXIDATION; PROBABILITY DENSITY FUNCTION;

AB INITIO QUANTUM CHEMICAL METHODS AND CALCULATIONS; AMMONIA OXIDATION; VIBRATIONAL MODES; WORK FUNCTION;

PLATINUM;

EID: 33646154213     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2006.01.031     Document Type: Article

References (70)

1. Appl M. Ullmann's Encyclopedia of Industrial Chemistry. seventh ed. (2005), Wiley-VCH Verlag GmbH, Weinheim
2. Thiemann M., Scheibler E., and Wiegand K.W. Ullmann's Encyclopedia of Industrial Chemistry. seventh ed. (2005), Wiley-VCH Verlag GmbH, Weinheim
3. Wasmus S., Vasini E.J., Krausa M., Mishima H.T., and Vielstich W. Electrochim. Acta 39 (1994) 23
4. Ukropec R., Kuster B.F.M., Schouten J.C., and van Santen R.A. Appl. Catal. B 23 (1999) 45
5. Busca G., Lietti L., Ramis G., and Berti F. Appl. Catal. B 18 (1998) 1
6. Gland J.L. Surf. Sci. Lett. 71 (1978) 327
7. Gland J.L., Sexton B.A., and Fisher G.B. Surf. Sci. Lett. 95 (1980) 587
8. Asscher M., Guthrie W.L., Lin T.H., and Somorjai G.A. J. Phys. Chem. 88 (1984) 3233
9. Mieher W.D., and Ho W. Surf. Sci. Lett. 322 (1995) 151
10. Bradley J.M., Hopkinson A., and King D.A. J. Phys. Chem. 99 (1995) 17032
11. Bradley J.M., Hopkinson A., and King D.A. Surf. Sci. Lett. 371 (1997) 255
12. Kim M., Pratt S.J., and King D.A. J. Am. Chem. Soc. 122 (2000) 2409
13. Zhang C.J., and Hu P. J. Am. Chem. Soc. 122 (2000) 2134
14. Ge Q., and Neurock M. J. Am. Chem. Soc. 126 (2004) 1551
15. Burch R., Daniells S.T., and Hu P. J. Chem. Phys. 121 (2004) 2737
16. Gang L., Anderson B.G., van Grondelle J., van Santen R.A., van Gennip W.J.H., Niemantsverdriet J.W., Kooyman P.J., Knoester A., and Brongersma H.H. J. Catal. 206 (2002) 60
17. Baerns M., Imbihl R., Kondratenko V., Kraehnert R., Offermans W., van Santen R., and Scheibe A. J. Catal. 232 (2005) 226
18. Lynch M., and Hu P. Surf. Sci. Lett. 458 (2000) 1
19. Ge Q., and King D.A. Chem. Phys. Lett. 285 (1998) 15
20. Eichler A., Mittendorfer F., and Hafner J. Phys. Rev. B 62 (2000) 4744
21. van Beurden P., and Kramer G.J. Phys. Rev. B 63 (2001) 165106
22. Baskes M.I. Phys. Rev. B 46 (1992) 2727
23. Fisher G.B. Chem. Phys. Lett. 79 (1981) 452
24. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
25. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
26. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
27. Kresse G., and Hafner J. J. Phys.: Condens. Matter 6 (1994) 8245
28. Perdew J.P. In: Ziesche P., and Eschrig H. (Eds). Electronic Structure of Solids'91 (1991), Akademie Verlag, Berlin 11
29. Bogicevic A., and Hass K.C. Surf. Sci. Lett. 506 (2002) L237
30. Hammer B. Surf. Sci. Lett. 459 (2000) 323
31. Hammer B. Faraday Discuss. 110 (1998) 323
32. Jónsson H., Mills G., and Jacobsen K.W. In: Berne B.J., Ciccotti G., and Coker D.F. (Eds). Classical and Quantum Dynamics in Condensed Phase Simulations (1998), World Scientific, Singapore 385 (Chapter 16)
33. Henkelman G., Jóhannesson G., and Jónsson H. In: Schwartz S.D. (Ed). Theoretical Methods in Condensed Phase Chemistry. Progress in Theoretical Chemistry and Physics vol. 5 (2000), Kluwer Academic Publishers, Dordrecht, The Netherlands 269 (Chapter 10)
34. Henkelman G., and Jónsson H. J. Chem. Phys. 113 (2000) 9978
35. Henkelman G., Uberuaga B.P., and Jónsson H. J. Chem. Phys. 113 (2000) 9901
36. van Santen R.A., and Niemantsverdriet J.W. In: Twigg M.V., and Spencer M.S. (Eds). Chemical Kinetics and Catalysis. Fundamental and Applied Catalysis (1995), Plenum Press, New York
37. Burch R., Daniells S.T., and Hu P. J. Chem. Phys. 117 (2002) 2902
38. Papapolymerou G.A., and Schmidt L.D. Langmuir 1 (1985) 488
39. Papapolymerou G., and Bontozoglou V. J. Mol. Catal. A: Chem. 120 (1997) 165
40. Guthrie W.L., Sokol J.D., and Somorjai G.A. Surf. Sci. Lett. 109 (1981) 390
41. Sexton B.A., and Mitchell G.E. Surf. Sci. Lett. 99 (1980) 523
42. Illas F., López N., García-Hernández M., and de Moreira I.P.R. J. Mol. Struct. (Theochem) 458 (1999) 93
43. Fahmi A., and van Santen R.A. Z. Phys. Chem. 197 (1996) 203
44. Jennison D.R., Schultz P.A., and Sears M.P. Surf. Sci. Lett. 368 (1996) 253
45. Gohndrone J.M., Olsen C.W., Backman A.L., Gow T.R., Yagasaki E., and Masel R.I. J. Vac. Sci. Technol. A 7 (1989) 1986
46. Sun Y.-M., Sloan D., Ihm H., and White J.M. J. Vac. Sci. Technol. A 14 (1996) 1516
47. Herceg E., Mudiyanselage K., and Trenary M. J. Phys. Chem. B 109 (2005) 2828
48. Jacobi K., Bedürftig K., Wang Y., and Ertl G. Surf. Sci. Lett. 472 (2001) 9
49. Alberas D.J., Kiss J., Liu Z.-M., and White J.M. Surf. Sci. Lett. 278 (1992) 51
50. Amorelli T.S., Carley A.F., Rajumon M.K., Roberts M.W., and Wells P.B. Surf. Sci. Lett. 315 (1994) L990
51. Meng S., Xu L.F., Wang E.G., and Gao S. Phys. Rev. Lett. 89 (2002) 176104
52. Michaelides A., Ranea V.A., de Andres P.L., and King D.A. Phys. Rev. Lett. 90 (2003) 216102
53. Sexton B.A. Surf. Sci. Lett. 94 (1980) 435
54. Bedürftig K., Völkening S., Wang Y., Wintterlin J., Jacobi K., and Ertl G. J. Chem. Phys. 111 (1999) 11147
55. W.K. Offermans, A.P.J. Jansen, in preparation.
56. Steininger H., Lehwald S., and Ibach H. Surf. Sci. Lett. 123 (1982) 1
57. Feibelman P.J., and Kresse J.H.a.G. Phys. Rev. B 58 (1998) 2179
58. Parker D.H., Bartram M.E., and Koel B.E. Surf. Sci. Lett. 217 (1989) 489
59. Michaelides A., and Hu P. J. Am. Chem. Soc. 122 (2000) 9866
60. Papoian G., Nørskov J.K., and Hoffmann R. J. Am. Chem. Soc. 122 (2000) 4129
61. Olsen R.A., Kroes G.J., and Baerends E.J. J. Chem. Phys. 111 (1999) 11155
62. B.S. Bunnik, G.J. Kramer, Journal of Catalysis, submitted for publication.
63. Bǎdescu S.C., Jacobi K., Wang Y., Bedürftig K., Ertl G., Salo P., Ala-Nissila T., and Ying S.C. Phys. Rev. B 68 (2003) 205401
64. Bǎdescu S.C., Salo P., Ala-Nissila T., Ying S.C., Jacobi K., Wang Y., Bedürftig K., and Ertl G. Phys. Rev. Lett. 88 (2002) 136101
65. Chorkendorff I., and Niemantsverdriet J.W. Reaction Rate Theory. student ed. (2003), Wiley-VCH, Weinheim p. 79 (Chapter 3)
66. Bassignana I.C., Wagemann K., Küppers J., and Ertl G. Surf. Sci. Lett. 175 (1986) 22
67. Michaelides A., Liu Z.-P., Zhang C.J., Alavi A., King D.A., and Hu P. J. Am. Chem. Soc. 125 (2003) 3704
68. D.P. Sobczyk, PhD thesis, Eindhoven University of Technology, 2003.
69. Johnson K., Ge Q., Titmuss S., and King D.A. J. Chem. Phys. 112 (2000) 10460
70. Backus E.H.G., Eichler A., Grecea M.L., Kleyn A.W., and Bonn M. J. Chem. Phys. 121 (2004) 7946