Oxygen vacancy-assisted coupling and enolization of acetaldehyde on CeO2(111)

Journal of the American Chemical Society

Volumn 134, Issue 43, 2012, Pages 18034-18045

  Calaza, Florencia C ^a   Xu, Ye ^a   Mullins, David R ^a   Overbury, Steven H ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; COUPLING REACTION; ENOLATES; ENOLIZATION; OXIDIZED SURFACES; PERIODIC DENSITY FUNCTIONAL THEORY; RECOMBINATIVE DESORPTION; REFLECTION ABSORPTION INFRARED SPECTROSCOPY; SURFACE OXYGEN VACANCIES; TEMPERATURE-DEPENDENT ADSORPTION; VIBRATIONAL SIGNATURE;

ADSORPTION; CHEMICAL ACTIVATION; CHEMICAL BONDS; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; DESORPTION; INFRARED SPECTROSCOPY; OLEFINS; OXYGEN VACANCIES;

ACETALDEHYDE;

ACETALDEHYDE; CERIUM OXIDE; DIMER; OXYGEN;

ADSORPTION; ARTICLE; CALCULATION; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; DESORPTION; ENOLIZATION; FILM; INFRARED SPECTROSCOPY; MOLECULE; REFLECTION ABSORPTION INFRARED SPECTROSCOPY;

ACETALDEHYDE; ADSORPTION; CERIUM; OXYGEN; PARTICLE SIZE; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; SURFACE PROPERTIES; TEMPERATURE;

EID: 84868121427     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja3074243     Document Type: Article

References (99)

1. Huber, G. W.; Dumesic, J. A. Catal. Today 2006, 111, 119
2. Chheda, J. N.; Huber, G. W.; Dumesic, J. A. Angew. Chem., Int. Ed. 2007, 46, 7164
3. Roberts, J. D.; Caserio, M. C. Basic Principles of Organic Chemistry; W. A. Benjamin: New York, 1964.
4. Barteau, M. A. Chem. Rev. 1996, 96, 1413
5. Singh, M.; Zhou, N.; Paul, D. K.; Klabunde, K. J. J. Catal. 2008, 260, 371
6. Gurbuz, E. I.; Kunkes, E. L.; Dumesic, J. A. Appl. Catal., B 2010, 94, 134
7. Gangadharan, A.; Shen, M.; Sooknoi, T.; Resasco, D. E.; Mallinson, R. G. Appl. Catal., A 2010, 385, 80
8. Iglesia, E.; Barton, D. G.; Biscardi, J. A.; Gines, M. J. L.; Soled, S. L. Catal. Today 1997, 38, 339
9. Climent, M. J.; Corma, A.; Fornes, V.; Guil-Lopez, R.; Iborra, S. Adv. Synth. Catal. 2002, 344, 1090
10. Snell, R. W.; Combs, E.; Shanks, B. H. Top. Catal. 2010, 53, 1248
11. Rode, E. J.; Gee, P. E.; Marquez, L. N.; Uemura, T.; Bazargani, M. Catal. Lett. 1991, 9, 103
12. Laszlo, P.; Pennetreau, P. Tetrahedron Lett. 1985, 26, 2645
13. Meyer, U.; Gorzawski, H.; Holderich, W. F. Catal. Lett. 1999, 59, 201
14. Laszlo, P.; Montaufier, M. T.; Randriamahefa, S. L. Tetrahedron Lett. 1990, 31, 4867
15. Hattori, H. Chem. Rev. 1995, 95, 537
16. Chalais, S.; Laszlo, P.; Mathy, A. Tetrahedron Lett. 1985, 26, 4453
17. Postole, G.; Chowdhury, B.; Karmakar, B.; Pinki, K.; Banerji, J.; Auroux, A. J. Catal. 2010, 269, 110
18. Madhavaram, H.; Idriss, H. J. Catal. 2004, 224, 358
19. Hauchecorne, B.; Terrens, D.; Verbruggen, S.; Martens, J. A.; Van Langenhove, H.; Demeestere, K.; Lenaerts, S. Appl. Catal., B 2011, 106, 630
20. Idriss, H.; Barteau, M. A. Catal. Lett. 1996, 40, 147
21. Luo, S. C.; Falconer, J. L. Catal. Lett. 1999, 57, 89
22. Idriss, H.; Kim, K. S.; Barteau, M. A. J. Catal. 1993, 139, 119
23. Ordomsky, V. V.; Sushkevich, V. L.; Ivanova, I. I. J. Mol. Catal A: Chem. 2010, 333, 85
24. Diaz, C. D. C.; Locatelli, S.; Gonzo, E. E. Zeolites 1992, 12, 851
25. Idriss, H.; Diagne, C.; Hindermann, J. P.; Kiennemann, A.; Barteau, M. A. J. Catal. 1995, 155, 219
26. Rasko, J.; Kiss, J. Catal. Lett. 2005, 101, 71
27. Young, R. P.; Sheppard, N. J. Catal. 1967, 7, 223
28. Capon, B.; Zucco, C. J. Am. Chem. Soc. 1982, 104, 7567
29. Khaleel, A.; Kapoor, P. N.; Klabunde, K. J. Nanostruct. Mater. 1999, 11, 459
30. Sanz, J. F.; Oviedo, J.; Márquez, A.; Odriozola, J. A.; Montes, M. Angew. Chem., Int. Ed. 1999, 38, 506
31. Sim, W. S.; Li, T. C.; Yang, P. X.; Yeo, B. S. J. Am. Chem. Soc. 2002, 124, 4970
32. Takahashi, A.; Haneda, M.; Fujitani, T.; Hamada, H. J. Mol. Catal A: Chem. 2007, 261, 6
33. Yu, Y.; He, H.; Feng, Q.; Gao, H.; Yang, X. Appl. Catal., B 2004, 49, 159
34. Chen, T.-L.; Mullins, D. R. J. Phys. Chem. C 2011, 115, 3385
35. Gordon, W. O.; Xu, Y.; Mullins, D. R.; Overbury, S. H. Phys. Chem. Chem. Phys. 2009, 11, 11171
36. Mullins, D. R.; Radulovic, P. V.; Overbury, S. H. Surf. Sci. 1999, 429, 186
37. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671
38. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251
39. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558
40. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15
41. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758
42. Neugebauer, J.; Scheffler, M. Phys. Rev. B 1992, 46, 16967
43. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188
44. Bahn, S. R.; Jacobsen, K. W. Comput. Sci. Eng. 2002, 4, 56
45. Porezag, D.; Pederson, M. R. Phys. Rev. B 1996, 54, 7830
46. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901
47. Henkelman, G.; Jónsson, H. J. Chem. Phys. 1999, 111, 7010
48. Kresse, G.; Blaha, P.; Da Silva, J. L. F.; Ganduglia-Pirovano, M. V. Phys. Rev. B 2005, 72, 237101
49. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Phys. Rev. B 1998, 57, 1505
50. Andersson, D. A.; Simak, S. I.; Johansson, B.; Abrikosov, I. A.; Skorodumova, N. V. Phys. Rev. B 2007, 75, 035109
51. Loschen, C.; Carrasco, J.; Neyman, K. M.; Illas, F. Phys. Rev. B 2007, 75, 035115
52. Mayernick, A. D.; Janik, M. J. J. Phys. Chem. C 2008, 112, 14955
53. Nolan, M.; Parker, S. C.; Watson, G. W. Surf. Sci. 2005, 595, 223
54. Fabris, S.; Vicario, G.; Balducci, G.; de Gironcoli, S.; Baroni, S. J. Phys. Chem. B 2005, 109, 22860
55. Mei, D. H.; Deskins, N. A.; Dupuis, M. Surf. Sci. 2007, 601, 4993
56. Sorkin, A.; Iron, M. A.; Truhlar, D. G. J. Chem. Theory Comput. 2008, 4, 307
57. Tang, W.; Sanville, E.; Henkelman, G. J. Phys.: Condens. Matter 2009, 21, 084204
58. Li, Z. J.; Zhang, Z. R.; Kay, B. D.; Dohnalek, Z. J. Phys. Chem. C 2011, 115, 9692
59. Cossee, P.; Schachts, Jh. J. Chem. Phys. 1966, 44, 97
60. Zhao, H. B.; Kim, J.; Koel, B. E. Surf. Sci. 2003, 538, 147
61. Hollenstein, H.; Gunthard, H. H. Spectrochim. Acta, Part A 1971, A 27, 2027
62. Wiberg, K. B.; Thiel, Y.; Goodman, L.; Leszczynski, J. J. Phys. Chem. 1995, 99, 13850
63. Roy, J. R.; Laliberte, M. A.; Lavoie, S.; Castonguay, M.; McBreen, P. H. Surf. Sci. 2005, 578, 43
64. Morris, J. J. Chem. Phys. 1943, 11, 230
65. Tables of Molecular Vibrational Frequencies Consolidated; Shimanouchi, T., Ed.; National Bureau of Standards: Washington, DC 1972; Vol. 1.
66. Henderson, M. A.; Zhou, Y.; White, J. M. J. Am. Chem. Soc. 1989, 111, 1185
67. Henderson, M. A. J. Phys. Chem. B 2004, 108, 18932
68. Delbecq, F.; Vigne, F. J. Phys. Chem. B 2005, 109, 10797
69. Pan, M.; Flaherty, D. W.; Mullins, C. B. J. Phys. Chem. Lett. 2011, 2, 1363
70. Calaza, F. C.; Chen, T. L.; Mullins, D. R.; Overbury, S. H. Top. Catal 2011, 54, 56
71. Zhou, J.; Mullins, D. R. Surf. Sci. 2006, 600, 1540
72. Haubrich, J.; Kaxiras, E.; Friend, C. M. Chem.-Eur. J. 2011, 17, 4496
73. Davis, J. L.; Barteau, M. A. J. Am. Chem. Soc. 1989, 111, 1782
74. Sim, W. S.; Gardner, P.; King, D. A. J. Am. Chem. Soc. 1996, 118, 9953
75. Webb, M. J.; Driver, S. M.; King, D. A. J. Phys. Chem. B 2004, 108, 1955
76. Mizukami, T. Rev. Phys. Chem. Jpn. 1965, 35, 60
77. Mizukami, T. Rev. Phys. Chem. Jpn. 1965, 35, 51
78. Plata, J. J.; Collico, V.; Marquez, A. M.; Sanz, J. F. J. Phys. Chem. C 2011, 115, 2819
79. Zehr, R. T.; Henderson, M. A. Surf. Sci. 2008, 602, 2238
80. Beste, A.; Mullins, D. R.; Overbury, S. H.; Harrison, R. J. Surf. Sci. 2008, 602, 162
81. Furukawa, J.; Saegusa, T.; Tsuruta, T.; Fujii, H.; Kawasaki, A.; Tatano, T. Makromol. Chem. 1959, 33, 32
82. Rodler, M.; Blom, C. E.; Bauder, A. J. Am. Chem. Soc. 1984, 106, 4029
83. Busca, G.; Lorenzelli, V. J. Chem. Soc., Faraday Trans. 1982, 78, 2911
84. Zaki, M. I.; Hasan, M. A.; Al-Sagheer, F. A.; Pasupulety, L. Langmuir 1999, 16, 430
85. Zaki, M. I.; Hasan, M. A.; Pasupulety, L. Langmuir 2001, 17, 768
86. Oviedo, J.; Sanz, J. F. Surf. Sci. 1998, 397, 23
87. Redhead, P. A. Vacuum 1962, 12, 203
88. Klimes, J.; Bowler, D. R.; Michelides, A. J. Phys.: Condens. Matter 2010, 22, 022201
89. Klimes, J.; Bowler, D. R.; Michelides, A. Phys. Rev. B 2011, 83, 195131
90. Chorkendorff, I.; Niemantsverdriet, J. W. Concepts of Modern Catalysis and Kinetics; Wiley: Weinheim, 2007.
91. Huang, M.; Fabris, S. J. Phys. Chem. C 2008, 112, 8643
92. McMurry, J. Organic Chemistry, 4 th ed.; Brooks/Cole: Pacific Grove, CA, 1996.
93. Zope, B. N.; Hibbitts, D. D.; Neurock, M.; Davis, R. J. Science 2010, 330, 74
94. Lamont, C. L. A.; Stenzel, W.; Conrad, H.; Bradshaw, A. M. J. Electron Spectrosc. Relat. Phenom. 1993, 64/65, 287
95. Mei, D. H.; Karim, A. M.; Wang, Y. J. Phys. Chem. C 2011, 115, 8155
96. Lavalley, J. C.; Lamotte, J.; Busca, G.; Lorenzelli, V. J. Chem. Soc., Chem. Commun 1985, 1006
97. Chen, T. L.; Mullins, D. R. J. Phys. Chem. C 2011, 115, 13725
98. Hawkins, M.; Andrews, L. J. Am. Chem. Soc. 1983, 105, 2523
99. Momma, K.; Izumi, F. J. Appl. Crystallogr. 2011, 44, 1272