Coordination modes and bonding of sulfur oxides on transition metal surfaces: Combined ab initio and BOC-MP results

Surface Science

Volumn 346, Issue 1-3, 1996, Pages 322-336

  Sellers, Harrell ^a   Shustorovich, Evgeny ^b  

^a SOUTH DAKOTA STATE UNIVERSITY   (United States)

^b Blue Planet Technologies Company   (United States)

Author keywords

Ab initio quantum chemical calculations; Chemisorption; Models of surface chemical phenomena

Indexed keywords

BINDING ENERGY; CALCULATIONS; CHEMISORPTION; GOLD; MATHEMATICAL MODELS; OXYGEN; PALLADIUM; QUANTUM THEORY; SILVER; SULFUR; SURFACE PHENOMENA; SURFACES;

AB INITIO QUANTUM CHEMICAL CALCULATIONS; BOND ORDER CONSERVATION; COORDINATION MODES; MORSE POTENTIAL; SULFUR OXIDES;

SULFUR COMPOUNDS;

EID: 0030085526     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(95)00902-7     Document Type: Article

References (57)

1. R.A. Cox, J. Chem. Phys. 76 (1972) 814.
2. P.A. Skotnick, A.G. Hopkins and C.W. Brown, J. Phys. Chem. 79 (1975) 2450.
3. H. Okabe, Photochemistry of Small Molecules (Wiley, New York, 1978).
4. D.A. Outka and R.J. Madix, Surf. Sci. 137 (1984) 242.
5. D.A. Outka, R.J. Madix, G.B. Fisher and G.L. DiMaggio, Langmuir 2 (1986) 406.
6. J. Oudar, Catal. Rev. Sci. Eng. 22 (1980) 171.
7. J.L. Solomon, R.J. Madix, W. Wurth and J. Stöhr, J. Phys. Chem. 95 (1991) 3687.
8. K.T. Leung, X.S. Zhang and D.A. Shirley, J. Phys. Chem. 93 (1989) 6164.
9. C.R. Brundle and A.F. Carley, Faraday Discuss. Chem. Soc. 60 (1975) 51.
10. R.C. Ku and P. Wynblatt, Appl. Surf. Sci. 8 (1981) 250.
11. St. Astegger and E. Bechtold, Surf. Sci. 122 (1982) 491.
12. U. Köhler and H.-W. Wassmuth, Surf. Sci. 117 (1982) 668; 126 (1983) 448.
13. U. Köhler and H.-W. Wassmuth, Surf. Sci. 117 (1982) 668; 126 (1983) 448.
14. J. Ahner, A. Effendy, K. Vajen and H.-W. Wassmuth, Vacuum 41 (1990) 98.
15. M.L. Burke and R.J. Madix, Surf. Sci. 194 (1988) 223.
16. M. Hofer, S. Hillig and H.-W. Wassmuth, Vacuum 41 (1990) 102.
17. M. Hofer, H. Stolz and H.-W. Wassmuth, Surf. Sci. 272 (1992) 342; 287/288 (1993) 130.
18. M. Hofer, H. Stolz and H.-W. Wassmuth, Surf. Sci. 272 (1992) 342; 287/288 (1993) 130.
19. P. Zebisch, M. Weinelt and H.-P. Steinrück, Surf. Sci. 295 (1993) 295.
20. J. Ahner, A. Effendy and H.-W. Wassmuth, Surf. Sci. 269/270 (1992) 372.
21. J. Ahner and H.-W. Wassmuth, Surf. Sci. 287/288 (1993) 125.
22. H.-W. Wassmuth, J.H. Ahner, M. Höfer and H. Stolz, Prog. Surf. Sci. 42 (1993) 257.
23. M.E. Castro and J.M. White, J. Chem. Phys. 95 (1991) 6057.
24. Y.-M. Sun, D. Sloan, D.J. Alberas, M. Kovar, Z.-J. Sun and J.M. White, Surf. Sci. 319 (1994) 34.
25. T. Yokoyama, S. Terada, S. Yagi, A. Imanishi, S. Takenaka, Y. Kitajima and T. Ohta, Surf. Sci. 324 (1995) 25.
26. T. Yokoyama, A. Imanishi, S. Terada, H. Namba, Y. Kitajima and T. Ohta, Surf. Sci. 334 (1995) 88.
27. J.G. Kölzer and H.-W. Wassmuth, Ann. Phys. 42 (1985) 265.
28. P.A. Redhead, Vacuum 12 (1962) 203.
29. J.A. Rodrigues, Surf. Sci. 226 (1990) 101.
30. S. Huzinaga, M. Klubokowski and Y. Sakai, J. Phys. Chem. 88 (1984) 4880; J. Andzelm, S. Huzinaga, M. Klubokowski and E. Radzio, Mol. Phys. 52 (1984) 1495; S. Huzinaga, L. Seijo, Z. Barandiaran and M. Klubowski, J. Chem. Phys. 86 (1987) 2132.
31. S. Huzinaga, M. Klubokowski and Y. Sakai, J. Phys. Chem. 88 (1984) 4880; J. Andzelm, S. Huzinaga, M. Klubokowski and E. Radzio, Mol. Phys. 52 (1984) 1495; S. Huzinaga, L. Seijo, Z. Barandiaran and M. Klubowski, J. Chem. Phys. 86 (1987) 2132.
32. S. Huzinaga, M. Klubokowski and Y. Sakai, J. Phys. Chem. 88 (1984) 4880; J. Andzelm, S. Huzinaga, M. Klubokowski and E. Radzio, Mol. Phys. 52 (1984) 1495; S. Huzinaga, L. Seijo, Z. Barandiaran and M. Klubowski, J. Chem. Phys. 86 (1987) 2132.
33. E. Shustorovich, Surf. Sci. Rep. 6 (1986) 1; Surf. Sci. 279 (1992) 355; E. Shustorovich and A.T. Bell, Surf. Sci. 289 (1993) 127.
34. E. Shustorovich, Surf. Sci. Rep. 6 (1986) 1; Surf. Sci. 279 (1992) 355; E. Shustorovich and A.T. Bell, Surf. Sci. 289 (1993) 127.
35. E. Shustorovich, Surf. Sci. Rep. 6 (1986) 1; Surf. Sci. 279 (1992) 355; E. Shustorovich and A.T. Bell, Surf. Sci. 289 (1993) 127.
36. E. Shustorovich, Advan. catal. 37 (1990) 101.
37. H.L. Sellers, J. Chem. Phys., 99 (1993) 650.
38. J.R. Murdoch, J. Am. Chem. Soc. 105 (1983) 2667.
39. C.F. Bender, S.V. O'Neil, P.K. Pearson and H.F. Schaefer III, Science 176 (1972) 1412.
40. S. Wolfe, D.J. Mitchell and H.B. Schlegel, J. Am. Chem. Soc. 103 (1981) 7692.
41. T.H. Dunning, Jr., L.B. Harding, R.A. Bair, R.A. Eades and R.L. Shepard, J. Phys. Chem. 90 (1986) 344.
42. P. Paredes Olivera, E.M. Patrito and H.L. Sellers, Surf. Sci. 313 (1994) 25.
43. E.M. Patrito, P. Paredes Olivera and H.L. Sellers, Surf. Sci. 306 (1994) 447.
44. P. Paredes Olivera, E.M. Patrito and H.L. Sellers, Surf. Sci. 327 (1995) 330.
45. (a) BOC-model is a computer program developed in the research group of H.L. Sellers at South Dakota State University for modeling chemisorption and catalytic processes within the framework of the BOC-MP method;
46. (b) E.M. Patrito, P. Paredes Olivera and H.L. Sellers; TANGO-95 is a quantum mechanical electronic structure program written with specific considerations for systems dominated by metal atoms.
47. H.L. Sellers, Chem. Phys. Lett. 180 (1991) 461.
48. H.L. Sellers, Chem. Phys. Lett. 178 (1991) 351.
49. I. Panas, J. Schule, P.E.M. Siegbahn and U. Wahlgren, Chem. Phys. Lett. 149 (1988) 265.
50. I. Shavitt, Tetrahedron, 41 (1985) 1531, and references therein.
51. H.L. Sellers, Surf. Sci. 294 (1994) 99.
52. H.L. Sellers and P.V. Sudhakar, J. Chem. Phys. 97 (1992) 6644.
53. J.M. Ricart, J. Torras, A. Clotet and R.E. Sueiras, Surf. Sci. 301 (1994) 89.
54. J.H. Head, in: Cluster Models for Surface and Bulk Phenomena, Eds. G. Pacchioni, P.S. Bagus and F. Parmigiani (Plenum, New York, 1992).
55. R.D. Ramsier, Q. Gao, H. Neergaard Waltenburg, K.-W. Lee, O.W. Nooij, L. Leeferts and J.T. Yates, Surf. Sci. 320 (1994) 209.
56. J.B. Miller, H.-R. Siddiqui, S.M. Gates, J.N. Russel, Jr., J.T. Yates, Jr., J.C. Tully and M.J. Cardillo, J. Chem. Phys. 87 (1987) 6725.
57. H.L. Sellers, in: Theoretical and Computational Approaches to Interface Phenomena, Eds. H.L. Sellers and J.T. Golab (Plenum, New York, 1994).