Evidence for subsurface ordering of oxygen vacancies on the reduced CeO2(111) surface using density-functional and statistical calculations

Physical Review Letters

Volumn 110, Issue 24, 2013, Pages

  Murgida, Gustavo E ^a   Ganduglia Pirovano, M Verónica ^b  

^a CENTRO ATÓMICO CONSTITUYENTES   (Argentina)

^b INSTITUTO DE CATÁLISIS Y PETROLEOQUÍMICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC APPLICATIONS; COULOMB INTERACTION PARAMETERS; ORDERING OF OXYGEN VACANCIES; REDUCING CONDITIONS; REPULSIVE INTERACTIONS; STATISTICAL CALCULATIONS; THERMODYNAMICALLY STABLE; VACANCY CONCENTRATION;

DENSITY FUNCTIONAL THEORY; MONOLAYERS; QUANTUM THEORY; STATISTICAL MECHANICS; THERMODYNAMICS;

OXYGEN VACANCIES;

EID: 84879074104     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.110.246101     Document Type: Article

References (35)

1. M. S. Dresselhaus and I. L. Thomas, Nature (London) 414, 332 (2001). NATUAS 0028-0836 10.1038/35104599
2. Q. Fu, H. Saltsburg, and M. Flytzani-Stephanopoulos, Science 301, 935 (2003). SCIEAS 0036-8075 10.1126/science.1085721
3. G. A. Deluga, J. R. Salge, L. D. Schmidt, and X. E. Verykios, Science 303, 993 (2004). SCIEAS 0036-8075 10.1126/science.1093045
4. J. A. Rodriguez, S. Ma, P. Liu, J. Hrbek, J. Evans, and M. Pérez, Science 318, 1757 (2007). SCIEAS 0036-8075 10.1126/science.1150038
5. S. Park, J. M. Vohs, and R. J. Gorte, Nature (London) 404, 265 (2000). NATUAS 0028-0836 10.1038/35005040
6. C. T. Campbell and C. H. F. Peden, Science 309, 713 (2005). SCIEAS 0036-8075 10.1126/science.1113955
7. Z. Dohnálek, I. Lyubinetsky, and R. Rousseau, Prog. Surf. Sci. 85, 161 (2010). PSSFBP 0079-6816 10.1016/j.progsurf.2010.03.001
8. F. Esch, S. Fabris, L. Zhou, T. Montini, C. Africh, P. Fornasiero, G. Comelli, and R. Rosei, Science 309, 752 (2005). SCIEAS 0036-8075 10.1126/science.1111568
9. S. Torbrügge, M. Reichling, A. Ishiyama, S. Morita, and O. Custance, Phys. Rev. Lett. 99, 056101 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99. 056101
10. M. V. Ganduglia-Pirovano, A. Hofmann, and J. Sauer, Surf. Sci. Rep. 62, 219 (2007), and references therein. SSREDI 0167-5729 10.1016/j.surfrep.2007.03. 002
11. M. V. Ganduglia-Pirovano, J. L. F. Da Silva, and J. Sauer, Phys. Rev. Lett. 102, 026101 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.026101
12. H. Y. Li, H. F. Wang, X. Q. Gong, Y. L. Guo, Y. Guo, G. Lu, and P. Hu, Phys. Rev. B 79, 193401 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.193401
13. J. C. Conesa, Catal. Today 143, 315 (2009). CATTEA 0920-5861 10.1016/j.cattod.2008.11.005
14. C. Zhang, A. Michaelides, D. A. King, and S. J. Jenkins, Phys. Rev. B 79, 075433 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.075433
15. M. Fronzi, A. Soon, B. Delley, E. Traversa, and C. Stampfl, J. Chem. Phys. 131, 104701 (2009). JCPSA6 0021-9606 10.1063/1.3191784
16. D. C. Grinter, R. Ithnin, C. L. Pang, and G. Thorton, J. Phys. Chem. C 114, 17036 (2010). JPCCCK 1932-7447 10.1021/jp102895k
17. J. F. Jerratsch, X. Shao, N. Nilius, H. J. Freund, C. Popa, M. V. Ganduglia-Pirovano, A. M. Burow, and J. Sauer, Phys. Rev. Lett. 106, 246801 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106.246801
18. A. P. Amrute, C. Mondelli, M. Moser, G. Novell-Leruth, N. López, D. Rosenthal, R. Farra, M. E. Schuster, Teschner, T. Schmidt, J. Catal. 286, 287 (2012). JCTLA5 0021-9517 10.1016/j.jcat.2011.11.016
19. Z. Yang, T. W. Woo, M. Baudin, and K. Hermansson, J. Chem. Phys. 120, 7741 (2004). JCPSA6 0021-9606 10.1063/1.1688316
20. S. Fabris, G. Vicario, G. Balducci, S. de Gironcoli, and S. Baroni, J. Phys. Chem. B 109, 22860 (2005). JPCBFK 1520-6106 10.1021/jp0511698
21. M. Nolan, S. C. Parker, and G. W. Watson, Surf. Sci. 595, 223 (2005). SUSCAS 0039-6028 10.1016/j.susc.2005.08.015
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
23. VASP 5.2.12 (11 November 2011), http://www.vasp.at/.
24. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.57.1505
25. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.71.035105
26. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.110.246101 for details.
27. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006). JCPSA6 0021-9606 10.1063/1.2404663
28. K. Reuter and M. Scheffler, Phys. Rev. B 65, 035406 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.65.035406
29. M. V. Ganduglia-Pirovano and J. Sauer, Phys. Rev. B 70, 045422 (2004). PRBMDO 1098-0121 10.1103/PhysRevB.70.045422
30. M. P. Seah, J. Phys. F 10, 1043 (1980). JPFMAT 0305-4608 10.1088/0305-4608/10/6/006
31. J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer, V. Bayer, and G. Kresse, Phys. Rev. B 75, 045121 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.75. 045121
32. E. Shoko, M. F. Smith, and R. H. McKenzie, J. Phys. Chem. Solids 72, 1482 (2011). JPCSAW 0022-3697 10.1016/j.jpcs.2011.09.002
33. H. L. Tuller and A. S. Nowick, J. Phys. Chem. Solids 38, 859 (1977). JPCSAW 0022-3697 10.1016/0022-3697(77)90124-X
34. P. Scheiber, M. Fidler, O. Dulub, M. Schmid, U. Diebold, W. Hou, U. Aschauer, and A. Selloni, Phys. Rev. Lett. 109, 136103 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.136103
35. CRC Handbook of Chemistry and Physics, edited by D. R. Lide and H. P. Frederiske (CRC, Boca Raton, 1995), 76th ed.