The effect of Zr-doping on the interaction of water molecules with the ceria (111) surface

Surface Science

Volumn 605, Issue 3-4, 2011, Pages 351-360

  Yang, Zongxian ^a,b   Wang, Qinggao ^a   Wei, Shuyi ^a  

^a HENAN NORMAL UNIVERSITY   (China)

^b Henan Key Laboratory of Photovoltaic Materials   (China)

Author keywords

DFT + U; Electronic structure; Geometry structure; Water molecule; Zr doped ceria

Indexed keywords

DFT + U; ELECTRONIC INTERACTIONS; GEOMETRY STRUCTURE; SURFACE OXYGEN VACANCIES; VACANCY SITES; WATER DISSOCIATION; WATER MOLECULE; ZR-DOPED; ZR-DOPING;

CERIUM; DENSITY FUNCTIONAL THEORY; DISSOCIATION; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; IONS; MOLECULES; OXYGEN; OXYGEN VACANCIES; ZIRCONIUM;

CERIUM COMPOUNDS;

EID: 78651238401     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2010.11.001     Document Type: Article

References (43)

1. N. Laosiripojana, D. Chadwick, and S. Assabumrungrat Chem. Eng. J. 138 2008 264
2. C.D. Leitenburg, A. Trovarelli, J. Llorca, F. Cavani, and G. Bini Appl. Catal. A Gen. 139 1996 161
3. C. Diagne, H. Idriss, and A. Kiennemann Catalysts. C. 3 2002 565
4. S.Y. Choung, M. Ferrandon, and T. Krause Catal. Today 99 2005 257
5. G. Vlaic, R. Di Monte, P. Fornasiero, E. Fonda, J. Kaspar, and M. Graziani J. Catal. 182 1999 378
6. G. Vlaic, P. Fornasiero, S. Geremia, J. Kaspar, and M. Graziani J. Catal. 168 1997 386
7. G. Balducci, J. Kaspar, P. Fornasiero, M. Graziani, M.S. Islam, and J.D. Gale J. Phys. Chem. B 101 1997 1750
8. H. Vidal, J. Kaspar, M. Pijolat, G. Colon, S. Bernal, A. Cord, V. Perrichon, and F. Fally Appl. Catal. B, Environ. 27 2000 49
9. F. Fally, V. Perrichon, H. Vidal, J. Kaspar, G. Blanco, J.M. Pintado, S. Bernal, G. Colon, M. Daturi, and J.C. Lavalley Catal. Today 59 2000 373
10. H. Vidal, J. Kaspar, M. Pijolat, G. Colon, S. Bernal, A. Cord, V. Perrichon, and F. Fally Appl. Catal. B, Environ. 30 2001 75
11. J. Kaspar, P. Fornasiero, G. Balducci, R. Di Monte, N. Hickey, and V. Sergo Inorg. Chim. Acta 349 2003 217
12. Y. Guo, G. Lu, Z. Zhang, S. Zhang, Y. Qi, and Y. Liu Catal. Today 126 2007 296
13. D. Terribile, A. Trovarelli, J. Llorca, C. de Leitenburg, and G. Dolcetti Catal. Today 43 1998 79
14. H. Vidal, S. Bernal, J. Kaspar, M. Pijolat, V. Perrichon, G. Blanco, J.M. Pintado, R.T. Baker, G. Colon, and F. Fally Catal. Today 54 1999 93
15. Z. Yang, Y. Wei, Z. Fu, Z. Lu, and K. Hermansson Surf. Sci. 602 2008 1199
16. Q. Wang, Z. Yang, and S. Wei Acta Phys. Chim. Sin. 25 2009 2513
17. J.M. Gatica, P. Fornasiero, J. Kǎspar, T. Lesage, S. Aiello, and M. Daturi Phys. Chem. Chem. Phys. 4 2002 381
18. P. Fornasiero, J. Kaspar, T. Montini, M. Graziani, V. Dal Santo, R. Psaro, and S. Recchia J. Mol. Catal. A, Chem. 204-205 2003 683
19. F.C. Gennari, C. Neyertz, G. Meyer, P. Fornasiero, and M. Graziani J. Alloy. Compd. 404-406 2005 317
20. M. Daturi, E. Finocchio, C. Binet, J.C. Lavalley, F. Fally, and V. Perrichon J. Phys. Chem. B 103 1999 4884
21. S.E. Collins, J.M. Cies, E. del Rio, M. Lopez-Haro, S. Trasobares, J.J. Calvino, J.M. Pintado, and S. Bernal J. Phys. Chem. C 111 2007 14371
22. A. Norman, and V. Perrichon Phys. Chem. Chem. Phys. 5 2003 3557
23. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
24. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Phys. Rev. B 57 1998 1505
25. M. Nolan, S. Grigoleit, D.C. Sayle, S.C. Parker, and G.W. Watson Surf. Sci. 576 2005 217
26. M. Nolan, S.C. Parker, and G.W. Watson Surf. Sci. 595 2005 223
27. M.B. Watkins, A.S. Foster, and A.L. Shluger J. Phys. Chem. C 111 2007 15337
28. Z. Yang, Z. Fu, Y. Wei, and K. Hermansson Chem. Phys. Lett. 450 2008 286
29. Z. Yang, T.K. Woo, and K. Hermansson J. Chem. Phys. 124 2006 224704
30. G. Kresse, and J. Furthmiiller Comp. Mater. Sci. 6 1996 15
31. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
32. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
33. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
34. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
35. J. Kaspar, P. Fornasiero, and M. Graziani Catal. Today 50 1999 285
36. J.A. Rodriguez, J.C. Hanson, J.-Y. Kim, G. Liu, A. Iglesias-Juez, and M. Fernandez-Garcia J. Phys. Chem. B 107 2003 3535
37. H.-T. Chen, Y.M. Choi, M. Liu, and M.C. Lin Chemphyschem 8 2007 849
38. G. Kresse, and J. Furthmler Phys. Rev. B 54 1996 11169
39. M.V.N. Ganduglia-Pirovano, J.L.F.D. Silva, and J. Sauer Phys. Rev. Lett. 102 2009 026101
40. H.-Y. Li, H.-F. Wang, X.-Q. Gong, Y.-L. Guo, Y. Guo, G. Lu, and P. Hu Phys. Rev. B 79 2009 193401
41. M.A. Henderson, C.L. Perkins, M.H. Engelhard, S. Thevuthasan, and C.H.F. Peden Surf. Sci. 526 2003 1
42. S. Kumar, and P.K. Schelling J. Chem. Phys. 125 2006 204704
43. G. Vicario, G. Balducci, S. Fabris, S.D. Gironcoli, and S. Baroni J. Phys. Chem. B 110 2006 19380