Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study

Chemical Physics Letters

Volumn 519-520, Issue , 2012, Pages 69-72

  Quaino, Paola ^a   Syzgantseva, Olga ^b,c   Siffert, Luca ^b,c   Tielens, Frederik ^b,d   Minot, Christian ^b,c   Calatayud, Monica ^b,c,e  

^a UNIVERSIDAD NACIONAL DEL LITORAL   (Argentina)

^b SORBONNE UNIVERSITÉ   (France)

^c LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^d UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^e INSTITUT UNIVERSITAIRE DE FRANCE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; DOPED SYSTEMS; ENHANCED REACTIVITY; EXPERIMENTAL DATA; HYDROGEN PURIFICATION; MIXED OXIDE; MOLECULAR LEVELS; PERIODIC DFT; RATIONAL DESIGN;

CALCULATIONS; CERIUM COMPOUNDS; ELECTRONIC STRUCTURE; FUEL PURIFICATION; HYDROGEN; MATERIALS PROPERTIES;

GALLIUM;

EID: 83555165264     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.11.022     Document Type: Article

References (21)

1. A. Trovarelli Catalysis by Ceria and Related Materials 2002 Imperial College Press London
2. M.F. Luo, Z.L. Yan, and L.Y. Jin J. Mol. Catal. A: Chem. 260 2006 157
3. B.P. Mandal, V. Grover, and A.K. Tyagi Mater Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. 430 2006 120
4. P. Panagiotopoulou, J. Papavasiliou, G. Avgouropoulos, T. Ioannides, and D.I. Kondarides Chem. Eng. J. 134 2007 16
5. P. Shuk, and M. Greenblatt J. Alloy. Compd. 303 2000 465
6. X.L. Song, J. Nan, Y.K. Li, and D.Y. Xu J. Rare Earth 25 2007 428
7. A. Varez, E. Garcia-Gonzalez, J. Jolly, and J. Sanz J. Eur. Ceram. Soc. 27 2007 3677
8. S. Yamazaki, T. Matsui, T. Ohashi, and Y. Arita Solid State Ionics 136 2000 913
9. H.F. Wang, Y.L. Guo, G.Z. Lu, and P. Hu Angew. Chem.-Int. Ed. 48 2009 8289
10. C. Bozo, N. Guilhaume, E. Garbowski, and M. Primet Catal. Today 59 2000 33
11. J. Vecchietti Top. Catal. 54 2011 201
12. B. Bonnetot, V. Rakic, T. Yuzhakova, C. Guimon, and A. Auroux Chem. Mater. 20 2008 1585
13. S. Collins, G. Finos, R. Alcantara, E. del Rio, S. Bernal, and A. Bonivardi Appl. Catal. A: General 388 2010 202
14. T. Yuzhakova, V. Rakic, C. Guimon, and A. Auroux Chem. Mater. 19 2007 2970
15. G. Finos, S. Collins, G. Blanco, E. del Río, J.M. Cíes, S. Bernal, A. Bonivardi, in press, Catal. Today, doi:10.1016/j.cattod.2011.04.054.
16. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
17. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
18. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
19. B.G. Hyde, and S. Andersson Inorganic Crystal Structures 1989 Wiley & sons NY
20. M. Orita, H. Ohta, M. Hirano, and H. Hosono Appl. Phys. Lett. 77 2000 4166
21. Z.X. Yang, T.K. Woo, M. Baudin, and K. Hermansson J. Chem. Phys. 120 2004 7741