Pt+-catalyzed oxidation of methane: Theory and experiment

Journal of Physical Chemistry A

Volumn 101, Issue 8, 1997, Pages 1567-1579

  Pavlov, Maria ^a   Blomberg, Margarete R A ^a   Siegbahn, Per E M ^a   Wesendrup, Ralf ^b   Heinemann, Christoph ^b   Schwarz, Helmut ^b  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CATALYSTS; ELECTRON TRANSITIONS; ELECTRONIC DENSITY OF STATES; FOURIER TRANSFORM INFRARED SPECTROSCOPY; IONS; METHANE; OXYGEN; PLATINUM; POLARIZATION; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

ATOMIC PLATINUM CATION; HYBRID DENSITY FUNCTIONAL THEORY; MOLECULAR OXYGEN; POLARIZATION FUNCTIONS; SPIN ORBIT EFFECTS;

OXIDATION;

EID: 0031077496     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962966w     Document Type: Article

References (66)

1. Schwarz, H. Angew. Chem., Int. Ed. Engl. 1991, 30, 820,
2. Fox, J. M. Catal. Rev.-Sci. Eng. 1993, 35, 169.
3. 3OH has been listed as one of the ten challenges for catalysis: Chem. Eng. News 1993, 71 (May 31), 27.
4. Crabtree, R. H. Chem. Rev. 1995, 95, 987.
5. Olah, G.; Molnar, A. Hydrocarbon Chemistry: Wiley: New York, 1995.
6. van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Sci. 1995, 117, 2098.
7. Schröder, D.; Schwarz, H. Angew. Chem. Int. Ed. Engl. 1990, 29, 1433.
8. Tjelta, B. L.; Armentrout, P. B. Submitted to J. Am. Chem. Soc.
9. Irikura, K. K.; Beauchamp, J. L. J. Am. Chem. Soc. 1989, 111, 75.
10. Irikura, K. K.; Beauchamp, J. L. J. Am. Chem. Soc. 1991, 113, 2769.
11. Irikura, K. K.; Beauchamp, J. L. J. Phys. Chem. 1991, 95, 8344.
12. Lias, S. G; Liebman, J. F; Levin, R. D.; Kafafi, S. A. NIST Standard Reference Database, Positive Ion Energetics, Version 2.01, Gaithersburg, MD, January, 1994.
13. Heinemann, C.; Hertwig, R. H.; Wesendrup, R.; Koch, W.; Schwarz, H. J. Am. Chem. Soc. 1995, 117, 495.
14. Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642.
15. Perry, J. K.; Ohanessian, G.; Goddard, W. A. Organometallics 1994, 13, 1870.
16. Musaev, D. G.; Morokuma, K. Isr. J. Chem. 1993, 33, 307.
17. Heinemann, C.; Wesendrup, R.; Schwarz, H. Chem. Phys. Lett. 1995, 239, 75.
18. +: Musaev, D. G.; Morokuma, K.; Koga, N.; Nguyen, K. A.; Gordon, M. S.; Cundari, T. R. J. Phys. Chem. 1993, 97, 11435.
19. (b) Hendrickx, M.; Ceulemans, M.; Vanquickenborne, L. Chem. Phys. Lett. 1996, 257, 8.
20. +: Musaev, D. G.; Koga, N.; Morokuma, K. J. Phys. Chem. 1993, 97, 4064.
21. + : Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1994, 98, 2062.
22. Musaev, D. G.; Morokuma, K. J. Phys. Chem. 1996, 100, 11600.
23. Wesendrup, R.; Schröder, D.; Schwarz H., Angew. Chem., Int. Ed. Engl. 1994, 33, 1174.
24. Carroll, J. J.; Weisshaar, J. C.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1995, 99, 13955.
25. Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. Chem. Phys. Lett. 1994, 223, 35.
26. Siegbahn, P. E. M.; Svensson, M.; Boussard, P. J. E. J. Chem. Phys. 1995, 102, 5377.
27. Wittborn, A. M. C.; Costas, M; Blomberg, M. R. A.; Siegbahn, P. E. M. To be published.
28. Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W. J. Phys. Chem. 1996, 100, 6236.
29. Holthausen, M. C.; Heinemann, C.; Cornell, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931.
30. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Chem. Phys. 1996, 104, 9546.
31. Ricca, A.; Bauschlicher, C. W. Chem. Phys. Lett. 1995, 245, 150.
32. Becke, A. D. Phys. Rev. 1988, A38. 3098; Becke, A. D. J. Chem. Phys. 1993 98 1372; Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
33. Becke, A. D. Phys. Rev. 1988, A38. 3098; Becke, A. D. J. Chem. Phys. 1993 98 1372; Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
34. Becke, A. D. Phys. Rev. 1988, A38. 3098; Becke, A. D. J. Chem. Phys. 1993 98 1372; Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
35. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eischrig, H., Eds.; Akademie Verlag: Berlin, 1991. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
36. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eischrig, H., Eds.; Akademie Verlag: Berlin, 1991. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
37. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eischrig, H., Eds.; Akademie Verlag: Berlin, 1991. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
38. Eller, K.; Schwarz, H. Int. J. Mass Spectrom. Ion Processes 1989, 93, 243.
39. Eller, K.; Zummack, W.; Schwarz, H. J. Am. Chem. Soc. 1990, 112, 621.
40. Freiser, B. S. Talanta 1982, 32, 697.
41. Freiser, B. S. Anal. Chim. Acta 1985, 178, 137.
42. Forbes, R. A.; Laukien, F. H.; Wronka, J. Int. J. Mass Spectrom. Ion Processes 1988, 83, 23.
43. Su, T.; Bowers, M. T. Int. J. Mass Spectrom. Ion Phys. 1973, 12, 347.
44. Wittborn, C. A. M; Wahlgren, U. Private communication.
45. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A.; Gaussian 94, Revision B.2; Gaussian Inc.: Pittsburgh, PA, 1995.
46. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
47. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
48. Stevens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys Chem. 1994, 98, 11623.
49. Chong, D. P.; Langhoff, S. R. J. Chem. Phys. 1986, 84, 5606.
50. Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622.
51. STOCKHOLM is a general purpose quantum chemical set of programs written by P. E. M. Siegbahn, M. R. A. Blomberg, L. G. M. Pettersson, B. O. Roos, and J. Altmlöf.
52. Swang, O.; Faegri, Jr, K.; Gropen, O. J. Phys. Chem. 1994, 98, 3006.
53. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
54. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
55. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can. J. Chem. 1992, 70, 612.
56. Dunning, T. H. J. Chem. Phys. 1971, 55, 716.
57. Heinemann, C.; Koch, W.; Schwarz, H. Chem. Phys. Lett. 1995, 245, 509.
58. Koseki, S.; Gordon, M. S.; Schmidt, M. W.; Matsunaga, N. J. Phys. Chem. 1995, 99, 12764.
59. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
60. See, for example: Landau, L. D.; E. Lifshitz, E. M. Quantum Mechanics (Non-relativistic Theory); Pergamon Press: Oxford, 1958.
61. Moore, C. E. Atomic Energy Levels; U.S. Department of Commerce, National Bureau of Standards, U.S. Government Printing Office: Washington, DC, 1952.
62. Armentrout, P. B. Private communication.
63. Bauschlicher, C. W., Jr.; Partridge, H. J. Chem. Phys. 1995, 103, 1788.
64. Roos, B. O.; Taylor, P. R.: Siegbahn, P. E. M. Chem. Phys. 1980, 48, 157.
65. Andersson, K.; Malmqvist, P. Å.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
66. Andersen, A.; Cordes, H.-G.; Herwig, J.; Kaminsky. W.; Merck, A.; Mottweiler, R.; Pein, J.; Sinn, H.; Vollmer, H.-J. Angew. Chem. 1976, 88, 689.