Mechanism of thiophene hydrodesulfurization on clean/sulfided β-Mo2C(0 0 1) based on density functional theory-cis- and trans-2-Butene formation at the initial stage

Applied Catalysis A: General

Volumn 343, Issue 1-2, 2008, Pages 95-103

  Tominaga, Hiroyuki ^a   Nagai, Masatoshi ^a  

^a TOKYO UNIVERSITY OF AGRICULTURE AND TECHNOLOGY   (Japan)

Author keywords

5 Configuration; Adsorption; Density functional theory; Hydrodesulfurization; Molybdenum carbide; Sulfide; Thiophene; trans or cis 2 Butene

Indexed keywords

ADDITION REACTIONS; ADSORPTION; BOND STRENGTH (CHEMICAL); DENSITY FUNCTIONAL THEORY; HYDRODESULFURIZATION; MOLYBDENUM COMPOUNDS;

MOLYBDENUM CARBIDES; THIOPHENE HYDRODESULFURIZATION; THIOPHENE SULFUR ATOMS;

SULFUR COMPOUNDS;

EID: 43849110292     PISSN: 0926860X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apcata.2008.03.034     Document Type: Article

References (48)

1. Prins R., de Beer V.H.J., and Somorai G.A. Catal. Rev. Sci. Eng. 31 (1989) 1
2. Topsøe H., Clausen B.S., and Massoth F.E. Hydrotreating Catalysis (1996), Springer-Verlag, Berlin p. 114
3. Whitehurst D.D., Isoda T., and Mochida I. Adv. Catal. 42 (1998) 345
4. Song C. Catal. Today 86 (2003) 211
5. Lauritsen J.V., Nyberg M., Nørskov J.K., Clausen B.S., Topsøe H., Lægsgaard E., and Besenbacher F. J. Catal. 224 (2004) 94
6. Nagai M., and Kabe T. J. Jpn. Petrol. Inst. 23 (1980) 82
7. Nagai M., and Kabe T. J. Catal. 81 (1983) 440
8. Houalla M., Nag N.K., Sapre A.V., Broderick D.H., and Gates B.C. AIChE J. 24 (1978) 1015
9. Lipsch J.M.J.G., and Schuit G.C.A. J. Catal. 15 (1969) 179
10. Sauer N.N., Markel E.J., Schrader G.L., and Angelici R.J. J. Catal. 117 (1989) 295
11. Hargreaves A.E., and Ross J.R.H. J. Catal. 56 (1979) 363
12. Phillips D.C., Sawhill S.J., Self R., and Bussell M.E. J. Catal. 207 (2002) 266
13. Pérez-Reina F.J., Rodríguez-Castellón E., and Jiménez-López A. Langmuir 15 (1999) 2047
14. Sullivan D.L., and Ekerdt J.G. J. Catal. 178 (1998) 226
15. Dungey K.E., Curitis M.D., and Penner-Hahn J.E. J. Catal. 175 (1998) 129
16. Rodriguez J.A., Dvorak J., and Jirsak T. J. Phys. Chem. B 104 (2000) 11515
17. Dolce G.M., Savage P.E., and Thompson L.T. Energy Fuels 11 (1997) 668
18. McCrea K.R., Logan J.W., Tarbuck T.L., Heiser J.L., and Bussell M.E. J. Catal. 171 (1997) 255
19. Dhandapani B., Clair T.St., and Oyama S.T. Appl. Catal. A 168 (1998) 219
20. Costa P.D., Potvin C., Manoli J.-M., Breysse M., and Djega-Mariadassou G. Catal. Lett. 86 (2003) 133
21. Nagai M., Abe R., Monoe T., and Tominaga H. Curr. Top. Catal. 5 (2006) 17
22. Raybaud P., Hafner J., Kresse G., and Toulhoat H. Stud. Surf. Sci. Catal. 127 (1999) 309
23. Diemann E., Weber Th., and Müller A. J. Catal. 148 (1994) 288
24. Todorova T., Prins R., and Weber Th. J. Catal. 236 (2005) 190
25. Moses P.G., Hinnemann B., Topsøe H., and Nørskov J.K. J. Catal. 248 (2007) 188
26. Todorova T., Prins R., and Weber Th. J. Catal. 246 (2007) 109
27. Mittendorfer F., and Hafner J. J. Catal. 214 (2003) 234
28. Liu P., Rodriguez J.A., and Muckerman J.T. J. Phys. Chem. B 108 (2004) 15662
29. Liu P., Rodriguez J.A., Asakura T., Gomes J., and Nakamura K. J. Phys. Chem. B 109 (2005) 4575
30. Liu P., Rodriguez J.A., and Muckerman J.T. J. Mol. Catal. A 239 (2005) 116
31. CPMD, Copyright IBM Corp 1990-2001, Copyright Max Planck Institute, Stuttgart 1997-2005.V.
32. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
33. Fuchs M., and Scheffler M. Comput. Phys. Commun. 119 (1999) 67
34. Tominaga H., and Nagai M. J. Phys. Chem. B 109 (2005) 20415
35. Orita H., Uchida K., and Itoh N. J. Mol. Catal. A 193 (2003) 197
36. Ren J., Huo C.-F., Wen X.-D., Cao Z., Wang J., Li Y.-W., and Jian H. J. Phys. Chem. B 110 (2006) 22563
37. Cristol S., Paul J.-F., Schovsbo C., Veilly E., and Payen E. J. Catal. 239 (2006) 145
38. Morin C., Eichler A., Hirshl R., Sautet P., and Hafner J. Surf. Sci. 540 (2003) 474
39. Raybaud P., Hafner J., Kresse G., and Toulhoat H. Phys. Rev. Lett. 80 (1998) 1481
40. Th. Weber, J.A.R. van Veen, Abstract of 4th Inter. Symp. Molec. Aspects of Catal. by Sulfides, Doorn, Netherlands, 2007, p. 37.
41. Sorescu D.C., Sholl D.S., and Cugini A.V. J. Phys. Chem. B 107 (2003) 1988
42. Cristol S., Paul J.-F., Payen E., Bougeard D., Hutschka F., and Clémendot S. J. Catal. 224 (2004) 138
43. Yao X.-Q., Li Y.-W., and Jiao H. J. Mol. Struct. Theochem. 726 (2005) 81
44. Sun M., Nelson A.E., and Adjaye J. J. Catal. 233 (2005) 411
45. Travert A., Nakamura H., van Santen R.A., Cristol S., Paul J.-F., and Payen E. J. Am. Chem. Soc. 124 (2002) 7084
46. 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
47. Cristol S., Paul J.-F., Payen E., Bougeard D., Clémendot S., and Hutschka F. J. Phys. Chem. B 106 (2002) 5659
48. Rodriguez J.A., Liu P., Dvorak J., Jirsak T., Gomes J., Takahashi Y., and Nakmura K. Phys. Rev. B 69 (2004) 115414