Hydrogenation reactions of ethylene on neutral vanadium sulfide clusters: Experimental and theoretical studies

Journal of Physical Chemistry A

Volumn 115, Issue 37, 2011, Pages 10266-10275

  Yin, Shi ^a   Xie, Yan ^a   Bernstein, Elliot R ^a  

^a Department of Environmental and Radiological Health Sciences   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC CYCLES; DENSITY FUNCTIONAL THEORY CALCULATIONS; ETHYLENE MOLECULES; FAST-FLOW REACTORS; HYDROGENATION REACTIONS; REACTION MECHANISM; ROOM TEMPERATURE; SINGLE PHOTON IONIZATION; SULFIDE CATALYSTS; SULFIDE CLUSTERS; THEORETICAL INVESTIGATIONS; THEORETICAL STUDY; TIME OF FLIGHT MASS SPECTROMETRY; TRANSITION STATE;

ATOMS; CATALYST ACTIVITY; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ETHYLENE; HYDROGENATION; MASS SPECTROMETRY; PHOTOIONIZATION; REACTION INTERMEDIATES; VANADIUM ALLOYS;

VANADIUM COMPOUNDS;

ETHYLENE; ETHYLENE DERIVATIVE; HYDROGEN; SULFIDE; VANADIUM DERIVATIVE;

ARTICLE; CHEMISTRY; HYDROGENATION; MASS SPECTROMETRY; QUANTUM THEORY; TIME;

ETHYLENES; HYDROGEN; HYDROGENATION; MASS SPECTROMETRY; QUANTUM THEORY; SULFIDES; TIME FACTORS; VANADIUM COMPOUNDS;

EID: 80052837880     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2056267     Document Type: Article

References (64)

1. Stiefel, E. I., Matsumoto, K., Eds. Transition Metal Sulfur Chemistry, Biological and Industrial Significance; American Chemical Society: Washington, DC, 1997.
2. Topøe, H., Clausen, B. S., Massoth, F. E., Eds. Hydrotreating Catalysis: Science and Technology; Springer Verlag: Berlin, 1996.
3. Chianelli, R. R.; Daage, M.; Ledoux, M. J. Adv. Catal. 1994, 40, 177-232
4. Delmon, B. Bull. Soc. Chim. Belg. 1995, 104, 173-187
5. Ho, T. C. Catal. Rev.-Sci. Eng. 1988, 30, 117-160
6. Bond, G. C.; Wells, P. B. Adv. Catal. 1964, 15, 91-226
7. Cremer, P. S.; Somorjai, G. A. J. Chem. Soc., Faraday Trans. 1995, 91, 3671-3677
8. Mei, D. H.; Hansen, E. W.; Neurock, M. J. Phys. Chem. B 2003, 107, 798-810
9. Chen, Y.; Vlachos, D. G. J. Phys. Chem. C 2010, 114, 4973-4982
10. Moyes, R. B.; Walker, D. W.; Wells, P. B.; Whan, D. A.; Irvine, E. A. Appl. Catal. 1989, 55, L5
11. Adúriz, H. R.; Bodnariuk, P.; Dennehy, M.; Grgola, C. E. Appl. Catal. 1990, 58, 227-239
12. Stacchiola, D.; Burkholder, L.; Tysoe, W. T. Surf. Sci. 2002, 511, 215-228
13. Cremer, P. S.; Su, X.; Shen, R.; Somorjai, G. A. J. Am. Chem. Soc. 1996, 118, 2942-2949
14. Wang, L.; Tysoe, W. T. J. Catal. 1991, 128, 320-336
15. Tsung, C. K.; Kuhn, J. N.; Huang, W. Y.; Aliaga, C.; Hung, L. I.; Somorjai, G. A.; Yang, P. D. J. Am. Chem. Soc. 2009, 131, 5816-5822
16. Salciccioli, M.; Chen, Y.; Vlachos, D. G. Ind. Eng. Chem. Res. 2011, 50, 28-40
17. Stacchiola, D.; Burkholder, L.; Tysoe, W. T. Surf. Sci. 2002, 511, 215-228
18. Stacchiola, D.; Tysoe, W. T. Surf. Sci. 2002, 513, L431-L435
19. Stacchiola, D.; Tysoe, W. T. Surf. Sci. 2003, 540, L600-L604
20. Burkholder, L.; Stacchiola, D.; Tysoe, W. T. Surf. Rev. Lett. 2003, 10, 909-916
21. Zheng, T.; Stacchiola, D.; Poon, H. C.; Saldin, D. K.; Tysoe, W. T. Surf. Sci. 2004, 564, 71-78
22. Shaikhutdinov, Sh.; Heemeier, M.; Bäumer, M.; Lear, T.; Lennon, D.; Oldman, R. J.; Jackson, S. D.; Freund, H. J. J. Catal. 2001, 200, 330-339
23. Shaikhutdinov, Sh.; Frank, M.; Bäumer, M.; Jackson, S. D.; Oldman, R. J.; Hemminger, J. C.; Freund, H. J. Catal. Lett. 2002, 80, 115-122
24. Doyle, A. M.; Shaikhutdinov, S. K.; Jackson, S. D.; Freund, H. J. Angew. Chem., Int. Ed. 2003, 42, 5240-5243
25. Doyle, A. M.; Shaikhutdinov, S. K.; Freund, H. J. J. Catal. 2004, 223, 444-453
26. Dohnálek, Z.; Kim, J.; Kay, B. D. J. Phys. Chem. C 2008, 112, 15796-15801
27. Horiuti, J.; Polanyi, M. Trans. Faraday Soc. 1934, 30, 1164-1172
28. Stacchiola, D.; Azad, S.; Burkholder, L.; Tysoe, W. T. J. Phys. Chem. B 2001, 105, 11233-11239
29. Ogliaro, F.; Harris, N.; Cohen, S.; Filatov, M.; Visser, de, S. P.; Shaik, S. J. Am. Chem. Soc. 2000, 122, 8977-8989
30. Bohme, D. K.; Schwarz, H. Angew. Chem., Int. Ed. 2005, 44, 2336-2354
31. Zemski, K. A.; Justes, D. R.; Bell, R. C.; Castleman, A. W., Jr. J. Phys. Chem. A 2001, 105, 4410-4417
32. Schlangen, M.; Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. 2007, 46, 1641-1644
33. Bruin, B.; Budzelaar, P. H. M.; Wal, A. G. Angew. Chem., Int. Ed. 2004, 43, 4142-4157
34. Calatayud, M.; Mguig, B.; Miont, C. Surf. Sci. Rep. 2004, 55, 169-236
35. Asmis, K. R.; Brummer, M.; Kaposta, C.; Santambrogio, G.; von Helden, G.; Meijer, G.; Rademann, K.; Woste, L. Phys. Chem. Chem. Phys. 2002, 4, 1101-1104
36. Lacroix, M.; Boutarfa, N.; Guillard, C.; Vrinat, M.; Breysse, M. J. Catal. 1989, 120, 473-493
37. Guillard, C.; Lacroix, M.; Vrinat, M.; Breysse, M.; Mocaer, B.; Grimblot, J.; des Courieres, T.; Faure, D. Catal. Today 1990, 7, 587-600
38. Carlin, T. J.; Wise, M. B.; Freiser, B. S. Inorg. Chem. 1981, 20, 2743-2745
39. Dance, I.; Fisher, K.; Willett, G. Angew. Chem., Int. Ed. 1995, 34, 201-203
40. Dance, I. G.; Fisher, K. J.; Willett, G. D. Inorg. Chem. 1996, 35, 4177-4184
41. Kretzschmar, I.; Schroder, D.; Schwarz, H.; Rue, C.; Armentrout, P. B. J. Phys. Chem. A 1998, 102, 10060-10073
42. Kretzschmar, I.; Schroder, D.; Schwarz, H.; Armentrout, P. B. Int. J. Mass. Spectrom. 2003, 228, 439-456
43. Wang, W. J.; Liu, P.; Hu, D. B.; Gao, Z.; Kong, F. A.; Zhu, Q. H. Chin. J. Chem. Phys. 1997, 10, 110-116
44. Fisher, K.; Dance, I.; Willett, G.; Yi, M. N. J. Chem. Soc., Dalton Trans. 1996, 5, 709-718
45. Devore, T. C.; Franzen, H. F. High Temp. Sci. 1975, 7, 220-235
46. Ran, Q.; Tam, W. S.; Cheung, A. S. C.; Merer, A. J. J. Mol. Spectrosc. 2003, 220, 87-106
47. Liang, B. Y.; Andrews, L. J. Phys. Chem. A 2002, 106, 3738-3743
48. He, S. G.; Xie, Y.; Guo, Y. Q.; Bernstein, E. R. J. Chem. Phys. 2007, 126, 194315/1-194315/9
49. Xie, Y.; Dong, F.; Heinbuch, S.; Rocca, J. J.; Bernstein, E. R. J. Chem. Phys. 2009, 130, 114306/1-114306/11
50. Xue, W.; Wang, Z. C.; He, S. G.; Xie, Y.; Bernstein, E. R. J. Am. Chem. Soc. 2008, 130, 15879-15888
51. He, S. G.; Xie, Y.; Dong, F.; Heinbuch, S.; Jakubikova, E.; Rocca, J. J.; Bernstein, E. R. J. Phys. Chem. A 2008, 112, 11067-11077
52. Geusic, M. E.; Morse, M. D.; O'brien, S. C.; Smalley, R. E. Rev. Sci. Instrum. 1985, 56, 2123-2130
53. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100
54. Perdew, J. P.; Wang, Y. Phys. Rev. B: Condens. Matter 1992, 45, 13244-13249
55. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Peralta, J. E., Jr.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
56. Boys, F.; Benardi, F. Mol. Phys. 1970, 19, 553-566
57. Rappe, A. K.; Bernstein, E. R. J. Phys. Chem. A 2000, 104, 6117-6128
58. Cassuto, A.; Kiss, J.; White, J. Surf. Sci. 1991, 255, 289-294
59. Griffiths, K.; Lennard, W.; Mitchell, I.; Norton, P.; Pirug, G.; Bonzel, H. Surf. Sci. Lett. 1993, 284, L389-393
60. Cremer, P.; Stanners, C.; Niemantsverdriet, J.; Shen, Y.; Somorjai, G. Surf. Sci. 1995, 328, 111-118
61. Mohsin, S.; Trenary, M.; Robota, H. J. Phys. Chem. 1988, 92, 5229-5233
62. Dong, F.; Xie, Y.; Bernstein, E. R. J. Chem. Phys. 2011, 135, 054307/1 - 054307/6.
63. Dong, F.; Heinbuch, S.; Xie, Y.; Rocca, J. J.; Bernstein, E. R. Phys. Chem. Chem. Phys. 2010, 12, 2569-2581
64. England, W. B.; Liu, S. H.; Myron, H. W. J. Chem. Phys. 1974, 60, 3760-3766