Ceria(100) nanotubes with negative strain energy: A first-principles prediction

Journal of Physical Chemistry Letters

Volumn 3, Issue 15, 2012, Pages 2092-2096

  Plata, José J ^a   Ruiz Tagle, Igor ^a   Márquez, Antonio M ^a   Sanz, Javier Fdez ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BULK VALUE; CATALYTIC PURPOSE; GOLD ATOMS; INNER SURFACES; INTERACTION ENERGIES; PERIODIC DENSITY FUNCTIONAL THEORY; SINGLE-WALLED;

CALCULATIONS; CERIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; GOLD DEPOSITS; STRAIN ENERGY;

NANOTUBES;

EID: 84864755787     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300731n     Document Type: Article

References (32)

1. Inaba, H.; Tagawa, H. Ceria-based solid electrolytes Solid State Ionics 1996, 83, 1-16
2. 2-based oxides in the three-way catalysis Catal. Today 1999, 50, 285-298
3. Trovarelli, A. In Catalysis by Ceria and Related Materials; Imperial College Press: 2002; Vol. 2.
4. 2(110) controlled by the nature of the mixed-metal oxide at the nanometer level Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 4975-4980
5. 2(110) Surfaces: High Water-Gas Shift Activity and the Nature of the Mixed-Metal Oxide at the Nanometer Level J. Am. Chem. Soc. 2010, 132, 356-363
6. x/Cu(111) Catalyst: Unique Role of Ceria Nanoparticles Angew. Chem., Int. Ed. 2009, 48, 8047-8050
7. 2 nanoplates, nanotubes, and nanorods J. Solid State Chem. 2008, 181, 1298-1306
8. Macedo, A. G.; Fernandes, S. E. M.; Valente, A. A.; Ferreira, R. A. S.; Carlos, L. D.; Rocha, J. Catalytic Performance of Ceria Nanorods in Liquid-Phase Oxidations of Hydrocarbons with tert-Butyl Hydroperoxide Molecules 2010, 15, 747-765
9. Han, W.; Wen, W.; Hanson, J. C.; Teng, X.; Marinkovic, N.; Rodriguez, J. A. One-Dimensional Ceria as Catalyst for the Low-Temperature Water-Gas Shift Reaction J. Phys. Chem. C 2009, 113, 21949-21955
10. 2 nanotubes Chem. Mater. 2007, 19, 1215-1217
11. 2-x nanotubes J. Am. Chem. Soc. 2005, 127, 12814-12815
12. 2 nanotubes Inorg. Chem. 2008, 47, 723-728
13. Lin, K.; Chowdhury, S. Synthesis, Characterization, and Application of 1-D Cerium Oxide Nanomaterials: A Review Int. J. Mol. Sci. 2010, 11, 3226-3251
14. Martin, P.; Parker, S. C.; Sayle, D. C.; Watson, G. W. Atomistic modeling of multilayered ceria nanotubes Nano Lett. 2007, 7, 543-546
15. Tang, C.; Bando, Y.; Liu, B.; Golberg, D. Cerium oxide nanotubes prepared from cerium hydroxide nanotubes Adv. Mater. 2005, 17, 3005-3009
16. Nolan, M.; Grigoleit, S.; Sayle, D.; Parker, S.; Watson, G. Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria Surf. Sci. 2005, 576, 217-229
17. Trovarelli, A.; de Leitenburg, C.; Boaro, M.; Dolcetti, G. The utilization of ceria in industrial catalysis Catal. Today 1999, 50, 353-367
18. Wu, Z.; Cohen, R. More accurate generalized gradient approximation for solids Phys. Rev. B 2006, 73, 235116
19. 3 J. Chem. Theory Comput. 2011, 7, 56-65
20. Dovesi, R.; Saunders, V. R.; Roetti, R.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Lunell, M. In CRYSTAL09 User's Manual; University of Torino: Torino, Italy, 2009;.
21. Noel, Y.; D'Arco, P.; Demichelis, R.; Zicovich-Wilson, C. M.; Dovesi, R. On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials J. Comput. Chem. 2010, 31, 855-862
22. 2 Nanotube With Negative Strain Energies: A DFT Prediction J. Phys. Chem. Lett. 2010, 1, 2854-2857
23. 3 Nanotubes with Negative Strain Energy Predicted from First Principles J. Phys. Chem. Lett. 2011, 2, 2566-2570
24. 2 (111) Surface J. Phys. Chem. C 2010, 114, 1934-1941
25. 2(111) J. Chem. Phys. 2009, 131, 094702
26. Hernández, N. C.; Grau-Crespo, R.; de Leeuw, N. H.; Sanz, J. F. Electronic charge transfer between ceria surfaces and gold adatoms: a GGA plus U investigation Phys. Chem. Chem. Phys. 2009, 11, 5246-5252
27. Nolan, M.; Parker, S. C.; Watson, G. W. The electronic structure of oxygen vacancy defects at the low index surfaces of ceria Surf. Sci. 2005, 595, 223-232
28. Dolg, M.; Stoll, H.; Preuss, H. Energy-adjusted ab initio pseudopotentials for the rare-earth elements J. Chem. Phys. 1989, 90, 1730-1734
29. CRYSTAL web page: http://www.crystal.unito.it (accessed July 26, 2012).
30. 3 Mol. Phys. 2005, 103, 2483-2496
31. Hay, P.; Wadt, W. Ab initio effective core potentials for molecular calculations-potentials for K to Au including the outermost core orbitals J. Chem. Phys. 1985, 82, 299-310
32. 2 Z. Anorg. Allg. Chem. 2006, 632, 335-342