DFT calculations of unpromoted and promoted MoS2-based hydrodesulfurization catalysts

Journal of Catalysis

Volumn 187, Issue 1, 1999, Pages 109-122

  Byskov, Line S ^a   Nørskov, Jens K ^a   Clausen, Bjerne S ^b   Topsøe, Henrik ^b  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b HALDOR TOPSØE A S   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0033216180     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1006/jcat.1999.2598     Document Type: Article

References (54)

1. Topsøe, H., Clausen, B. S., and Massoth, F. E., in "Hydrotreating Catalysis, Science and Technology" (J. R. Anderson and M. Boudart, Eds.), Vol. 11. Springer-Verlag, Berlin/New York, 1996.
2. Sonnemans, J. W. M., in "Catalysts in Petroleum Refining and Petrochemical Industries 1995" (M. Absi-Halabi et al., Eds.), p. 99. Elsevier Science B. V., Amsterdam/New York, 1996.
3. Gosselink, J. W., in "Transition Metal Sulphides" (T. Weber, R. Prins, and R. A. van Santen, Eds.), p. 311. Kluwer Academic, Dordrecht/Norwell, MA, 1998.
4. Mochida, I., Sakanishi, K., Ma, X., Nagao, S., and Isoda, T., Catal. Today 29, 185 (1996).
5. Whitehurst, D. D., Isoda, T., and Mochida, I., Adv. Catal. 42, 343 (1998).
6. Landau, M. V., Catal. Today 36, 393 (1997).
7. Gates, B. C., and Topsøe, H., Polyhedron 16, 3213 (1997).
8. Topsøe, H., Knudsen, K. G., Byskov, L. S., Nørskov, J. K., and Clausen, B. S., Catal. Today, in press.
9. Prins, R., de Beer, V. H. J., and Somorjai, G. A., Catal. Rev. Sci. Eng. 31, 1 (1989).
10. Hensen, E., and van Santen, R. A., Cattech. 3, 86 (1998).
11. Nørskov, J. K., Clausen, B. S., and Topsøe, H., Catal. Lett. 13, 1 (1992).
12. Topsøe, H., Clausen, B. S., Topsøe, N.-Y., Nørskov, J. K., Ovesen, C. V., and Jacobsen, C. J. H., Bull. Soc. Chim. Belg. 104, 283 (1995).
13. Byskov, L. S., Nørskov, J. K., Clausen, B. S., and Topsøe, H., in "Transition Metal Sulphides" (T. Weber, R. Prins, and R. A. van Santen, Eds.), p. 155. Kluwer Academic, Dordrecht/Norwell, MA, 1998.
14. Neurock, M., and van Santen, R. A., J. Am. Chem. Soc. 116, 4427 (1994).
15. Byskov, L. S., Hammer, B., Nørskov, J. K., Clausen, B. S., and Topsøe, H., Catal. Lett. 47, 177 (1997).
16. Byskov, L. S., Nørskov, J. K., Clausen, B. S., and Topsøe, H., ACS Petrol. Div. Prepr. 43(1), 12 (1998).
17. Raybaud, P., Kresse, G., Hafner, J., and Toulhoat, H., J. Phys. Condens. Matter 9, 11085 (1997).
18. Raybaud, P., Hafner, J., Kresse, G., and Toulhoat, H., J. Phys. Condensed Matter 9, 11107 (1997).
19. Faye, P., Payen, E., and Bougeard, D., J. Catal. 179, 560 (1998).
20. Harris, S., and Chianelli, R., in "Theoretical Aspects of Heterogeneous Catalysis" (J. B. Moffat, Ed.), Van Nostrand-Reinhold, New York, 1990.
21. Zonnevylle, M. C., Hoffmann, R., and Harris, S., Surf. Sci. 199, 320 (1988).
22. Burdett, J. K., and Chung, J. T., Surf Sci. Lett. 236, L353 (1990).
23. Mitchell, P. C. H., and Plant, C., Bull. Soc. Chim. Belg. 104, 293 (1995).
24. Hammer, B., Hansen, L. B., and Nørskov, J. K., Phys. Rev. B, to appear.
25. Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pedersen, M. R., Singh, D. J., and Fiolhais, C., Phys. Rev. B 46, 6671 (1992).
26. Troullier, N., and Martins, J. L., Phys. Rev. B 43, 1993 (1991).
27. Vanderblit, D., Phys. Rev. B 41, 7892 (1990).
28. Ibach, H., and Lüth, H., "Solid-State Physics." Springer-Verlag, Berlin/New York, 1993.
29. Aschroft, N. W., and Mermin, N. D., "Solid State Physics." Saunders, Philadelphia, 1976.
30. Topsøe, H., and Clausen, B. S., Catal. Rev. Sci. Eng. 26, 395 (1984).
31. Topsøe, H., Topsøe, N.-Y., Sørensen, O., Candia, R., Clausen, B. S., Kallesøe, S., and Pedersen, E., Am. Chem. Soc. Div. Petrol. Prepr. 28, 1252 (1994).
32. Polz, J., Zeilinger, H., Müller, B., and Knözinger, H., J. Catal. 120, 22 (1989).
33. Muljsers, J. C., Weber, T., van Hardeveld, R. M., Zandbergen, H. W., and Niemantsverdriet, J. W., J. Catal. 157, 698 (1995).
34. Duchet, J. C., van Oers, E. M., de Beer, V. H. J., and Prins, R., J. Catal. 80, 386 (1983).
35. Salmeron, M., Somorjai, G. A., Wold, A., Chianelli, R., and Liang, K. S., Chem. Phys. Lett. 90, 105 (1982).
36. Clausen, B. S., Topsøe, H., Candla, R., Villadsen, J., Lengeler, B., Als-Nielsen, J., and Christensen, F., J. Phys. Chem. 85, 3868 (1981).
37. Topsøe, H., Clausen, B. S., Topsøe, N.-Y., and Zeuthen, P., Stud. Surf. Sci. Catal. 53, 77 (1989).
38. Bouwens, S. M. A. M., van Veen, J. A. R., Koningsberger, D. C., de Beer, V. H. J., and Prins, R., J. Phys. Chem. 95, 123 (1991).
39. Raybaud, P., Hafner, J., Kresse, G., and Toulhoat, H., Surf. Sci. 407, 237 (1998).
40. Niemann, W., Clausen, B. S., and Topsoe, H., Catal. Lett. 4, 355 (1990).
41. Bouwens, S. M. A. M., Koningsberger, X. D. C., de Beer, V. H. J., Louwers, S. P A., and Prins, R., Catal. Lett. 5, 273 (1990).
42. Louwers, S. P. A., and Prins, R., J. Catal. 133, 94 (1992).
43. Startsev, A. N., Catal. Rev. Sci. Eng. 37, 353 (1995).
44. Delmon, B., Stud. Surf. Sci. Catal. 53, 1 (1990).
45. Schönberg, N., Acta Metall. 2, 427 (1954).
46. Harris, S., and Chianelli, R. R., J. Catal. 98, 17 (1986).
47. Chianelli, R. R., Daage, M., and Ledoux, M. J., Adv. Catal. 40, 177 (1994).
48. Kulkarni, G. U., and Rao, C. N. R., Catal. Lett. 9, 427 (1991).
49. Hammer, B., and Nørskov, J. K., in "Chemisorption and Reactivity on Supported Clusters and Thin Films" (R. M. Lambert and G. Pacchioni, Eds.), p. 285. Kluwer Academic, Dordrecht/Norwell, MA, 1997.
50. Newns, D. M., Phys. Rev. 178, 1123 (1969).
51. Anderson, P. W., Phys. Rev. 124, 41 (1961).
52. Mavrikakis, M., Hammer, B., and Nørskov, J. K., Phys. Rev. Lett. 81, 2819 (1998).
53. Topsøe, N.-Y., Topsøe, H., and Massoth, F. E., J. Catal. 119, 252 (1989).
54. Topsøe, N.-Y., and Topsøe, H., J. Catal. 139, 641 (1993).