Adsorption and dissociation of methanol on the fully oxidized and partially reduced (1 1 1) cerium oxide surface: Dependence on the configuration of the cerium 4f electrons

Surface Science

Volumn 602, Issue 1, 2008, Pages 162-175

  Beste, Ariana ^a   Mullins, David R ^a   Overbury, Steven H ^a   Harrison, Robert J ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Cerium oxide; Density functional calculations; Electronic configuration; f Bands; Methanol adsorption; Methanol dissociation; Models of surface chemical reactions; Surface defects

Indexed keywords

ADSORPTION; CERIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRONIC STRUCTURE; FERROMAGNETIC MATERIALS; MATHEMATICAL MODELS; OXIDATION; SURFACE DEFECTS;

CERIUM OXIDE; ELECTRONIC CONFIGURATION; SURFACE CHEMICAL REACTIONS;

METHANOL;

EID: 37549025751     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2007.10.024     Document Type: Article

References (69)

1. Kašpar J., Fornasiero P., and Graziani M. Catal. Today 50 (1999) 285
2. Steele B.C.H., and Heinzel A. Nature 414 (2001) 345
3. Yan L., Xing X., Yu R., Deng J., Chen J., and Liu G. Physica B. 390 (2007) 59
4. Zhou K., Yang Z., and Yang S. Chem. Mater. 19 (2007) 1215
5. Overbury S.H., Mullins D.R., Huntley D.R., and Kundakovic L. J. Catal. 186 (1999) 296
6. Mullins D.R., and Overbury S.H. J. Catal. 188 (1999) 340
7. Overbury S.H., Mullins D.R., Huntley D.R., and Kundakovic L. J. Phys. Chem. B 103 (1999) 11308
8. Kundakovic L., Mullins D.R., and Overbury S.H. Surf. Sci. 457 (2000) 51
9. Mullins D.R., and Zhang K. J. Phys. Chem. B 105 (2001) 1374
10. Pushkarev V.V., Kovalchuk V.I., and D'Itri J.L. J. Phys. Chem. B 108 (2004) 5341
11. Mullins D.R., Robbins M.D., and Zhou J. Surf. Sci. 600 (2006) 1547
12. Siokou A., and Nix R.M. J. Phys. Chem. B 103 (1999) 6984
13. Ferrizz R.M., Wong G.S., Egami T., and Vohs J.M. Langumir 17 (2001) 2464
14. Li C., Domen K., Maruya K.-I., and Onishi T. J. Catal. 125 (1990) 445
15. Badri A., Binet C., and Lavalley J.-C. J. Chem. Soc. Faraday Trans. 93 (1997) 1159
16. Conesa J.C. Surf. Sci. 339 (1995) 337
17. Vyas S., Grimes R.W., Gay D.H., and Rohl A.L. J. Chem. Soc. Faraday Trans. 94 (1998) 427
18. Gennard S., Cora F., and Catlow C.R.A. J. Phys. Chem. B 103 (1999) 10158
19. Baudin M., Wójcik M., and Hermansson K. Surf. Sci. 468 (2000) 51
20. Watson G.W. Radiat. Effects Defect Solid 157 (2002) 773
21. Yang Z., Woo T.K., Baudin M., and Hermansson K. J. Chem. Phys. 120 (2004) 7741
22. Skorodumova N.V., Baudin M., and Hermansson K. Phys. Rev. B 69 (2004) 075401
23. Nolan M., Grigoleit S., Sayle D.C., Parker S.C., and Watson G.W. Surf. Sci. 576 (2005) 217
24. Fabris S., Vicario G., Balducci G., de Gironcoli S., and Baroni S. J. Phys. Chem. B 109 (2005) 22860
25. Nolan M., Parker S.C., and Watson G.W. Surf. Sci. 595 (2005) 223
26. Jiang Y., Adams J.B., and van Schilfgaarde M. J. Chem. Phys. 123 (2005) 064701
27. Nörenberg H., and Briggs G.A.D. Phys. Rev. Lett. 79 (1997) 4222
28. Nörenberg H., and Briggs G.A.D. Surf. Sci. 402-404 (1998) 734
29. Nörenberg H., and Briggs G.A.D. Surf. Sci. 424 (1999) L352
30. Mullins D.R., Radulovic P.V., and Overbury S.H. Surf. Sci. 429 (1999) 186
31. Fukui K.-I., Namai Y., and Iwasawa Y. Appl. Surf. Sci. 188 (2002) 252
32. Gritschneder S., and Reichling M. Nanotechnology 18 (2007) 1
33. Castellarin-Cudia C., Surnev S., Schneider G., Podlucky R., Ramsey M.G., and Netzer F.P. Surf. Sci. 554 (2004) L120
34. Lu J.-L., Gao H.-J., Shaikhutdinov S., and Freund H.-J. Surf. Sci. 600 (2006) 5004
35. Terakura K., Oguchi T., Williams A.R., and Kübler J. Phys. Rev. Lett. 52 (1984) 1830
36. Terakura K., Oguchi T., Williams A.R., and Kübler J. Phys. Rev. B 30 (1984) 4734
37. Mullins D.R., Radulovic P.V., and Overbury S.H. Surf. Sci. (1999) 186
38. Mullins D.R., Overbury S.H., and Huntley D.R. Surf. Sci. (1998) 307
39. Henderson M.A., Perkins C.L., Engelhard M.H., Thevuthasan S., and Peden C.H.F. Surf. Sci. 526 (2003) 1
40. Skorodumova N.V., Ahuja R., Simak S.I., Abrikosov I.A., Johansson B., and Lundqvist B.I. Phys. Rev. B 64 (2001) 115108 and references therein
41. Fabris S., de Gironcoli S., Baroni S., Vicario G., and Balducci G. Phys. Rev. B 71 (2005) 041102
42. Kresse G., Blaha P., Da Silva J.L.F., and Ganduglia-Pirovano M.V. Phys. Rev. B 72 (2005) 237101
43. Fabris S., de Gironcoli S., Baroni S., Vicario G., and Balducci G. Phys. Rev. B 72 (2005) 237102
44. Hay P.J., Martin R.L., Uddin J., and Scuseria G.E. J. Chem. Phys. 125 (2006) 034712
45. DaSilva J.L.F., Ganduglia-Pirovano M.V., Sauer J., Bayer V., and Kresse G. Phys. Rev. B 75 (2007) 045121
46. Anisimov V.I., Zaanen J., and Andersen O.K. Phys. Rev. B 44 (1991) 943
47. Andersson D.A., Simak S.I., Johansson B., Abrikosov I.A., and Skorodumova N.V. Phys. Rev. B 75 (2007) 035109
48. Loschen C., Carrasco J., Neyman K.M., and Illas F. Phys. Rev. B 75 (2007) 035115
49. Yang Z., Woo T.K., and Hermansson K. Surf. Sci. 600 (2006) 4953
50. Yang Z., Woo T.K., and Hermansson K. Chem. Phys. Lett. 396 (2004) 384
51. Chen H.-L., Liu S.-H., and Ho J.-J. J. Phys. Chem. B 110 (2006) 14816
52. Mei D., Deskins N.A., and Dupuis M. J. Phys. Chem. C 111 (2007) 10514
53. Nolan M., Parker S.C., and Watson G.W. J. Phys. Chem. B 110 (2006) 2256
54. Nolan M., Parker S.C., and Watson G.W. Phys. Chem. Chem. Phys. 8 (2006) 216
55. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
56. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
57. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
58. Kresse G., and Hafner J. Phys. Rev. B 49 (1994) 14251
59. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
60. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
61. 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
62. Dudarev S.L., Botton G.A., Savrasov S.Y., Humphreys C.J., and Sutton A.P. Phys. Rev. B 57 (1998) 1505
63. Landrum G.A., Dronskowski R., Niewa R., and DiSalvo F.J. Chem. Eur. J. 5 (1999) 515
64. Methfessel M., and Paxton A.T. Phys. Rev. B 40 (1989) 3616
65. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
66. Eyring L. In: Gschneider K.A., and Eyring L. (Eds). Handbook of Physics and Chemistry of Rare Earths (1979), North-Holland, Amsterdam
67. Wuilloud E., Delley B., Schneider W.-D., and Baer Y. Phys. Rev. Lett. 53 (1984) 202
68. Esch F., Fabris S., Zhou L., Montini T., Africh C., Fornasiero P., Comelli G., and Rosei R. Science 309 (2005) 752
69. Nolan M., and Watson G.W. J. Phys. Chem. B 110 (2006) 16600