Adsorption and decomposition of H2S on MgO(100), NiMgO(100), arid ZnO(0001) surfaces: A first-principles density functional study

Journal of Physical Chemistry B

Volumn 104, Issue 15, 2000, Pages 3630-3638

  Rodriguez, Jose A ^a,b   Maiti, Amitesh ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

^b ACCELRYS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHEMICAL BONDS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; DECOMPOSITION; DISSOCIATION; IONIZATION; MAGNESIA; MATHEMATICAL MODELS; NICKEL COMPOUNDS; PERTURBATION TECHNIQUES; ZINC OXIDE;

BAND-ORBITAL MIXING; FIRST-PRINCIPLES DENSITY FUNCTIONAL ANALYSIS;

SULFUR COMPOUNDS;

EID: 0033626378     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000011e     Document Type: Article

References (93)

1. Speight, J. G. The Chemistry and Technology of Petroleum, 2nd ed.; Dekker: New York, 1991.
2. Stem, A. C.; Boubel, R. W.; Turner, D. B.; Fox, D. L. Fundamentals of Air Pollution, 2nd ed.; Academic: Orlando, FL, 1984.
3. Rodriguez, J. A.; Hrbek, J. Ace. Chem. Res. 1999, 32, 719.
4. Topsøe, H.; Clausen, B. S.; Massoth, F. E. Hydrotreating Catalysis; Springer-Verlag: New York, 1996.
5. Deactivation and Poisoning of Catalysts; Oudar, J., Wise, H., Eds.; Dekker: New York, 1985.
6. Thomas, J. M.; Thomas, W. J. Principles and Practice of Heterogeneous Catalysis; VCH: New York, 1997.
7. Satterfield, C. N. Heterogeneous Catalysis in Practice; McGraw-Hill: New York, 1980.
8. (a) Jirsak, T.; Dvorak, J.; Rodriguez, J. A. J. Phys. Chem. B 1999, 103,5550.
9. (b) Rodriguez, J. A.; Jirsak, T.; Freitag, A.; Hanson, J. C.; Larese, J. Z.; Chaturvedi, S. Catal. Lett. 1999, 62, 113.
10. (a) Chaturvedi, S.; Rodriguez, J. A.; Jirsak, T.; Hrbek, J. J. Phys. Chem. B 1998, 102, 7033.
11. (b) Rodriguez, J. A.; Jirsak, T.; Chaturvedi, S.; Kuhn, M. Surf. Sci. 1999, 442, 400.
12. Slack, A. V.; Holliden, G. A. Sulfur Dioxide Removal from Waste Gases, 2nd ed.; Noyes Data Corp.: Park Ridge, NJ, 1975
13. Rodriguez, J. A.; Chaturvedi, S.; Kuhn, M.; Hrbek, J. J. Phys. Chem B 1998, 102, 5511.
14. Rodriguez, J. A.; Jirsak, T.; Chaturvedi, S. J. Chem. Phys. 1999, 111, 8077.
15. Pacchioni, G.; Clotet, A.; Ricart, J. M. Surf. Sci. 1994, 315, 337.
16. (a) Raza, H.; Harte, S. P.; Muryn, C. A.; Wincott, P. L.; Thorton, G.; Casanova, R.; Rodriguez, A. Surf. Sci. 1996, 366, 519.
17. (b) Kurtz, R. L.; Henrich, V. E. Phys. Rev. B 1987, 36, 3413.
18. Wycoff, R. W. G. Crystal Structures, 2nd ed.; Wiley: New York, 1964.
19. Henrich, V. E.; Cox, P. A. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, U. K., 1994.
20. Sousa, C.; Illas, F.; Bo, C.; Poblet, J. M. Chem. Phys. Lett. 1993, 275, 97.
21. Mejias, J. A.; Marquez, A. M.; Femandez-Sanz, J.; Fernandez-Garcia, M.; Ricart, J. M.; Sousa, C.; Illas, F. Surf. Sci. 1995, 327, 59.
22. Lin, J.; May, J. A.; Didziulis, S. V.; Solomon, E. I. J. Am. Chem. Soc. 1992, 114, 4718.
23. Rodriguez, J. A.; Jirsak, T.; Chaturvedi, S.; Hrbek, J. Surf. Sci. 1998, 407, 171.
24. Evans, J.; Corker, J. M.; Hayter, C. E.; Oldman, R. J.; Williams, B. P. Chem. Commun. 1996, 1431.
25. Payne, M. C.; Allan, D. C.; Arias, T. A.; Johannopoulus, J. D. Rev. Mod. Phys. 1992, 64, 1045.
26. (a) Delley, B. J. Chem. Phys. 1990, 92, 508.
27. (b) Delley, B.; Schefer, J.; Woike, T. J. Chem. Phys. 1997, 107, 10067.
28. (c) Kessi, A.; Delley, B. Int. J. Quantum Chem. 1998, 68, 135.
29. Sorescu, D. C.; Yates, J. T. J. Phys. Chem. B 1998, 102, 4556.
30. (a) Lindan, P. J. D.; Harrison, N. M.; Holender, J. M.; Gillan, M. J.; Payne, M. C. Surf. Sci. 1996, 364, 431.
31. (b) Lindan, P. J. D.; Harrison, N. M.; Holender, J. M.; Gillan, M. J. Chem. Phys. Lett. 1996, 261, 246.
32. Refson, K.; Wogelius, R. A.; Fraser, D. G.; Payne, M. C.; Lee, M. H.; Milman, V. Phys. Rev. B 1995, 52, 10823.
33. Rodriguez, J. A.; Hanson, J. C.; Chaturvedi, S.; Maiti, A.; Brito, J. L. J. Chem. Phys. 2000, 112, 935.
34. Rodriguez, J. A.; Jirsak, T.; Dvorak, J.; Sambasivan, S.; Fischer, D. J. Phys. Chem. B 2000, 104, 319.
35. Vandervilt, D. Phys. Rev. B 1990, 41, 7892
36. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
37. (a) Perdew, J. P.; Wang, Y. Phys. Rev. B1992,46,6671.
38. (b) White, J. A.; Bird, D. M. Phys. Rev. B 1994, 50, 4954
39. Ziegler, T. Chem. Rev. 1991, 91, 651
40. (a) White, J. A.; Bird, D. M.; Payne, M. C.; Stich, I. Phys. Rev. Lett. 1994, 73, 1404.
41. (b) Hu, P.; King, D. A.; Crampin, S.; Lee, M. H.; Payne, M. C. Chem. Phys. Lett. 1994, 230, 501.
42. Whitten, J. L.; Yang, H. Surf. Sci. Rep. 1996, 24, 55.
43. van Santen, R. A.; Neurock, M.; Catal. Rev.-Sci. Eng. 1995, 37, 557.
44. Lopez, N.; Illas, F.; Rösh, N.; Pacchioni, G. J. Chem. Phys. 1999, 110, 4873.
45. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
46. (a) Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 44, 13298.
47. (b) Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Esching, H., Eds.; Akademie: Berlin, 1991.
48. 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.
49. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1841.
50. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; McGraw-Hill: New York, 1989.
51. Wiberg, K. B.; Rablen, P. R. J. Comput. Chem. 1993, 14, 1504.
52. (a) Scamehom, C. A.; Hess, A. C.; McCarthy, M. I. J. Chem. Phys. 1993, 99, 2786.
53. (b) Ferro, Y.; Allouche, A.; Cora, F.; Pisani, C.; Girardet, C. Surf. Sci. 1995, 325, 139.
54. Chen, L.; Wu, R.; Kioussis, N.; Zhang, Q. Chem. Phys. Lett. 1998, 290, 255
55. Deer, W. A.; Howie, R. A.; Zussman, J. An Introduction to the Rock Forming Minerals; Longman: Essex, U.K., 1966.
56. (a) Casarin, M.; Maccato, C.; Tondello, E.; Vittadini, A. Surf. Sci. 1995, 343, 115.
57. (b) Casarin, M.; Maccato, C.; Vitaddini, A. Surf. Sci. 1997, 377-379, 587.
58. Scamehorn, C. A.; Harrison, N. M.; McCarthy, M. I. J. Chem. Phys. 1994, 101, 1547.
59. (a) Lopez, N.; Illas, F. J. Phys. Chem. B 1998, 102, 1430.
60. (b) Anchell, J. L.; Hess, A. C. J. Phys. Chem. 1996, 100, 18317.
61. Johnson, M. A.; Stefanovich, E. V.; Truong, T. N.; Günster, J.; Goodman, D. W. J. Phys. Chem. B 1999, 103, 3391
62. Tomishige, K.; Chen, Y.-G.; Fujimoto, K. J. Catal. 1999, 181, 91, and references cited therein.
63. He, J. W.; Møller, P. J. Surf. Sci. 1987, 180, 411.
64. Huheey, J. E. Inorganic Chemistry, 3rd ed.; Harper & Row: New York, 1983.
65. (a) Jaffe, J. E.; Harrison, N. M.; Hess, A. C. Phys. Rev. B 1994, 49, 11153.
66. (b) Jaffe, J. E.; Hess, A. C. J. Chem. Phys. 1996, 104, 3348
67. Baetzold, R. C. J. Phys. Chem. 1985, 89, 4150.
68. Abrahams, S. C.; Bernstein, J. L. Acta Crystallogr. B 1969, 25, 1233.
69. Duke, C. B.; Lubinsky, A. R. Surf. Sci. 1975, 50, 605.
70. (a) Rodriguez, J. A.; Campbell, C. T. J. Phys. Chem. 1987, 91, 6648.
71. 54c zinc oxide is in the border of ionic and covalent compounds,
72. Phillips, J. C. Bonds and Bands in Semiconductors; Academic: New York, 1973; Chapter 2.
73. Phillips, J. C. Rev. Mod. Phys. 1970, 42, 317.
74. (e) Pauling, L. The Nature of the Chemical Bond, 3rd ed.; Cornell University Press: New York, 1960; pp 93, 98, 246.
75. Casarin, M.; Maccato, C.; Vittadini, A. J. Phys. Chem. B 1998, 102, 10745.
76. Chaturvedi, S.; Rodriguez, J. A.; Hrbek, J. Phys. Chem. B 1997, 101, 10860.
77. Rodriguez, J. A.; Jirsak, T.; Sambasivan, S.; Fischer, D.; Maiti, A. J. Chem. Phys., in press.
78. Rodriguez, J. A. Surf. Sci. 1990, 234, 421, and references cited therein.
79. Rodriguez, J. A.; Chaturvedi, S.; Kuhn, M. Surf. Sci. 1998, 415, L1065.
80. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
81. (a) Hoffmann, R. Solids and Surfaces: A Chemist's View of Bonding in Extended Structures; VCH: New York, 1988.
82. (b) Libit, L.; Huffman, R. J. Am. Chem. Soc. 1974, 96, 1370.
83. Shustorovich, E.; Baetzold, R. C. Science 1985, 227, 876.
84. Hammer, B.; Morikawa, Y.; Nprskov, J. K. Phys. Rev. Lett. 1996, 76, 2141.
85. (a) Rodriguez, J. A. J. Phys. Chem. 1997, 101, 7524.
86. (b) Rodriguez, J. A. Surf. Sci. 1992, 278, 326.
87. (a) Illas, F.; Pacchioni, G.; Pelmenschikov, A.; Pettersson, L. G. M.; Dovesi, R.; Pisani, C; Neyman, K. M.; Rösch, N. Chem. Phys. Lett. 1999, 306, 202.
88. (b) Wu, R.; Zhang, Q. Chem. Phys. Lett. 1999, 306, 205.
89. (a) Wichtendahl, R.; Rodriguez-Rodrigo, M.; Härtel, U.; Kuhlenbeck, H.; Freund, H.-J. Surf. Sci. 1999, 423, 90.
90. (b) Freund, H.-J.; Kulenbeck, H.; Staemmler, V. Rep. Prag. Phys. 1996, 59, 283.
91. Pacchioni, G.; Ferrari, A. M.; Bagus, P. S. Surf. Sci. 1996, 350, 159.
92. (a) Campbell, C. T. Surf. Sci. Rep. 1997, 27, 1.
93. (b) Madey, T.; Yakshinky, B. V.; Ageev, V. N.; Johnson, R. E. J. Geophys. Res. 1998, 103, 5873.