A DFT study of the origin of the HDS/HydO selectivity on Co(Ni)MoS active phases

Journal of Catalysis

Volumn 260, Issue 2, 2008, Pages 276-287

  Krebs, E ^a,b   Silvi, B ^b   Daudin, A ^a   Raybaud, P ^a  

^a IFP ENERGIES NOUVELLES   (France)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

CoMoS; DFT; First principles; Hydrodesulfurization; Hydrogenation of olefins; NiMoS catalysts; Selectivity; Volcano curves

Indexed keywords

ADSORPTION; FLUID CATALYTIC CRACKING; HYDRODESULFURIZATION; LANDFORMS; LIQUID FUELS; NICKEL ALLOYS; OLEFINS; PETROLEUM PRODUCTS; PROBABILITY DENSITY FUNCTION; VOLCANOES;

COMOS; DFT; FIRST PRINCIPLES; NIMOS CATALYSTS; SELECTIVITY;

CATALYST SELECTIVITY;

EID: 56249109107     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2008.09.026     Document Type: Article

References (64)

1. Prins R. In: Ertl G., Knözinger H., and Weitkamp J. (Eds). Handbook of Heterogeneous Catalysis, vol. 4 (1997), Wiley-VHC Verlagsgesellschaft, Weinheim 1908
2. Topsøe H., Clausen B.S., and Massoth F.E. In: Anderson J.R., and Boudart M. (Eds). Hydrotreating Catalysis-Science and Technology (1996), Springer-Verlag, Berlin/Heidelberg vol. 11
3. Daudin A., Brunet S., Perot G., Raybaud P., and Bouchy C. J. Catal. 248 (2007) 111
4. Lamic A.F., Daudin A., Brunet S., Legens C., Bouchy C., and Devers E. Appl. Cat. A 344 (2008) 198
5. Mey D., Brunet S., Canaff C., Maugé F., Bouchy C., and Diehl F. J. Catal. 227 (2004) 436
6. Brunet S., Mey D., Perot G., Bouchy C., and Diehl F. Appl. Catal. A 278 (2005) 143
7. Miller J.T., Reagan W.J., Kaduk J.A., Marshall C.L., and Kropf A.J. J. Catal. 193 (2000) 123-131
8. Choi J.-S., Mauge F., Pichon C., Olivier-Fourcade J., Jumas J.-C., Petit-Clair C., and Uzio D. Appl. Catal. A 267 (2004) 203
9. Daudin A., Lamic A.F., Perot G., Brunet S., Raybaud P., and Bouchy C. Catal. Today 130 (2008) 221
10. Toulhoat H., Raybaud P., Kasztelan S., Kresse G., and Hafner J. Catal. Today 50 (1999) 629
11. Chianelli R.R., Berhault G., Raybaud P., Kasztelan S., Hafner J., and Toulhoat H. Appl. Catal. A 227 (2002) 83
12. Toulhoat H., and Raybaud P. J. Catal. 216 (2003) 63
13. Lauritsen J.V., Bollinger M.V., Lægsgaard E., Jacobsen K.W., Nørskov J.K., Clausen B.S., Topsøe H., and Besenbacher F. J. Catal. 221 (2004) 510
14. Lauritsen J.V., Kibsgaard J., Olesen G.H., Moses P.G., Hinnemann B., Helveg S., Nørskov J.K., Clausen B.S., Topsøe H., Laegsgaard E., and Besenbacher F. J. Catal. 249 (2007) 220
15. 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 (1991) 123
16. Kasztelan S., Toulhoat H., Grimblot J., and Bonnelle J.P. Appl. Catal. 13 (1984) 127
17. Schweiger H., Raybaud P., and Toulhoat H. J. Catal. 212 (2002) 33
18. Krebs E., Silvi B., and Raybaud P. Catal. Today 130 (2008) 160
19. Schweiger H., Raybaud P., Kresse G., and Toulhoat H. J. Catal. 207 (2002) 76
20. Raybaud P. Appl. Catal. A 322 (2007) 76
21. Byskov L.S., Nørskov J.K., Clausen B.S., and Topsøe H. J. Catal. 187 (1999) 109
22. Travert A., Nakamura H., van Santen R.A., Cristol S., Paul J.F., and Payen E. J. Am. Chem. Soc. 124 (2002) 7084
23. Sun M., Nelson A.E., and Adjaye J. J. Catal. 226 (2004) 32
24. Raybaud P., Hafner J., Kresse G., Kasztelan S., and Toulhoat H. J. Catal. 189 (2000) 129
25. Byskov L.S., Norskov J.K., Clausen B.S., and Topsoe H. Catal. Lett. 64 (2000) 95
26. Raybaud P., Hafner J., Kresse G., Kasztelan S., and Toulhoat H. J. Catal. 190 (2000) 128
27. Cristol S., Paul J.F., Payen E., Bougeard D., Hutschka F., and Clemendot S. J. Catal. 224 (2004) 138
28. Cristol S., Paul J.F., Schovsbo C., Veilly E., and Payen E. J. Catal. 239 (2006) 145
29. Paul J.-F., and Cristol S. Catal. Today 130 (2008) 139
30. Raybaud P., Hafner J., Kresse G., and Toulhoat H. Phys. Rev. Lett. 80 (1998) 1481
31. Sun M., Nelson A.E., and Adjaye J. Catal. Lett. 109 (2006) 133
32. Orita H., Uchida K., and Itoh N. Appl. Catal. A 258 (2004) 115
33. Weber T., and Van Veen J.A.R. Catal. Today 130 (2008) 170
34. Sun M.Y., Nelson A.E., and Adjaye J. J. Catal. 231 (2005) 223
35. Sun M.Y., Nelson A.E., and Adjaye J. Catal. Today 109 (2005) 49
36. Todorova T., Prins R., and Weber T. J. Catal. 236 (2005) 190
37. Moses P.G., Hinnemann B., Topsoe H., and Norskov J. J. Catal. 248 (2007) 188-203
38. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
39. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
40. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
41. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
42. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
43. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
44. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
45. Arrouvel C., Breysse M., Toulhoat H., and Raybaud P. J. Catal. 232 (2005) 161
46. Mittendorfer F., Thomazeau C., Raybaud P., and Toulhoat H. J. Phys. Chem. B 107 (2003) 12287
47. Becke A.D., and Edgecombe K.E. J. Chem. Phys. 92 (1990) 5397
48. Silvi B. J. Phys. Chem. A 107 (2003) 3081
49. Silvi B., and Savin A. Nature 371 (1994) 683
50. Matito E., Silvi B., Duran M., and Sol M. J. Chem. Phys. 125 (2006) 024301
51. Lewis G.N. J. Am. Chem. Soc. 38 (1916) 762
52. In: Lewis G.N. (Ed). Valence and the Structure of Atoms and Molecules (1966), Dover, New York
53. Becke A.D. J. Chem. Phys. 98 (1993) 5648
54. Lee C., Yang Y., and Paar R.G. Phys. Rev. B 37 (1988) 785
55. Dobbs K.D., and Hehre W.J. J. Comput. Chem. 8 (1987) 880
56. M.J. Frisch et al., Gaussian 03, revision C. 02, Gaussian Inc., Pittsburgh, PA, 2003
57. S. Noury, X. Krokidis, F. Fuster, B. Silvi, Topmod package, 1997
58. Noury S., Krokidis X., Fuster F., and Silvi B. Comput. Chem. 23 (1999) 597
59. In: Abraham R.H., and Shaw C.D. (Eds). Dynamics: The Geometry of Behavior (1992), Addison-Wesley
60. In: Abraham R.H., and Mars J.E. (Eds). Foundations of Mechanics (1994), Addison-Wesley
61. Template Graphics Software TGS, Inc., San Diego, USA, Amira 3.0, 2002
62. Sun M.Y., Nelson A.E., and Adjaye J. Catal. Today 105 (2005) 36
63. Sun M.Y., Nelson A.E., and Adjaye J. J. Catal. 233 (2005) 411
64. Nørskov J.K., Clausen B.S., and Topsøe H. Catal. Lett. 13 (1992) 1