Structural properties of (CeO2)n(n = 1-5) nanoparticle: Molecular mechanics and first principle studies

Cuihua Xuebao / Chinese Journal of Catalysis

Volumn 29, Issue 11, 2008, Pages 1117-1121

  Chen, Chuan ^a,b   Chen, Hui Lung ^c   Weng, Meng Hsiung ^d   Ju, Shin Pon ^d   Chang, Jee Gong ^e   Chang, Ching Sheng ^d  

^a MEIHO UNIVERSITY   (Taiwan)

^b NATIONAL CHENG KUNG UNIVERSITY   (Taiwan)

^c NATIONAL TAIWAN NORMAL UNIVERSITY   (Taiwan)

^d SUN YAT SEN UNIVERSITY   (China)

^e NATIONAL CENTER FOR HIGH PERFORMANCE COMPUTING   (Taiwan)

Author keywords

Ceria nanoparticle; Density functional theory; FIRE algorithm; Molecular dynamics simulation

Indexed keywords

CERIUM COMPOUNDS; DYNAMICS; ELECTRIC BATTERIES; FUEL CELLS; MECHANICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NANOPARTICLES; QUANTUM CHEMISTRY; SIMULATED ANNEALING; SOLID OXIDE FUEL CELLS (SOFC);

CERIA NANOPARTICLE; DIFFERENT SIZES; GLOBAL MINIMUMS; MATERIAL PROPERTIES; MOLECULAR DYNAMICS SIMULATION; OXIDE FUEL CELLS; SIMULATED ANNEALING METHODS;

DENSITY FUNCTIONAL THEORY;

EID: 58149133705     PISSN: 02539837     EISSN: None     Source Type: Journal    
DOI: 10.1016/s1872-2067(09)60011-5     Document Type: Article

References (35)

1. Mattos L V, Noronba F B. J Catal, 2005, 233(2): 453
2. Duan S, Senkan S. Ind Eng Chem Res, 2005, 44(16): 6381
3. Costa L O O, Vasconcelos S M R, Pinto A L, Silva A M, Mattos L V, Noronha F B, Borges L E P. J Mater Sci, 2008, 43(2): 440
4. Dresselhaus M S, Thomas I L. Nature, 2001, 414(6861): 332
5. Hibino T, Hashimoto A, Inoue T, Tokuno J I, Yoshida S I, Sano M. Science, 2000, 288(5473): 2031
6. Park S D, Vohs J M, Gorte R J. Nature, 2000, 404(6775): 265
7. Steele B C H, Heinzel A. Nature, 2001, 414(6861): 345
8. Trovarelli A. Catal Rev-Sci Eng, 1996, 38(4): 439
9. Kaspar J, Fornasiero P, Graziani M. Catal Today, 1999, 50(2): 285
10. Trovarelli A. Catal Rev-Sci Eng, 1996, 38(4): 439
11. Rodriguez J A, Wang X Q, Hanson J C, Liu G, IglesiasJuez A, Fernandez-Garcia M. J Chem Phys, 2003, 119(11): 5659
12. Rodriguez J A. Catal Today, 2003, 85(2-4): 177
13. Taylor K C. Catal Rev-Sci Eng, 1993, 35(4): 457
14. Eisenberger P M Ed. Basic Research Needs for Vehicles of the Future. Princeton: Princeton Materials Institute, 1995
15. Gennard S, Cora F, Catlow C R A. J Phys Chem B, 1999, 103(46): 10158
16. Skorodumova N V, Simak S I, Lundqvist B I, Abrikosov I A, Johansson B. Phys Rev Lett, 2002, 89(16): 166601
17. Skorodumova N V, Baudin M, Hermansson K. Phys Rev B, 2004, 69(7): 75401
18. Yang Z X, Woo T K, Baudin M, Hermansson K. J Chem Phys, 2004, 120(16): 7741
19. Yang Z X, Woo T K, Hermansson K. Chem Phys Lett, 2004, 396(4-6): 384
20. Chen H L, Liu S H, Ho J J. J Phys Chem B, 2006, 110(30): 14816
21. Chen H T, Choi Y M, Liu M L, Lin M C. Chem Phys Chem, 2007, 8(6): 849
22. Chen H T, Choi Y M, Liu M L, Lin M C. J Phys Chem C, 2007, 111(29): 11117
23. Chen H L, Peng W T, Ho J J, Hsieh H M. Chem Phys, 2008, 348(1-3): 161
24. Sayle D C, Feng X D, Ding Y, Wang Z L, Sayle T X T. J Am Chem Soc, 2007, 129(25): 7924
25. Sayle D C, Maicaneanu S A, Watson G W. J Am Chem Soc, 2002, 124(38): 11429
26. Sayle T X T, Parker S C, Sayle D C. Faraday Discuss, 2007, 134: 377
27. Gotte A, Hermansson K, Baudin M. Surf Sci, 2004, 552(1-3): 273
28. Herschend B, Baudin M, Hermansson K. J Chem Phys, 2007, 126(23): 234706
29. Sayle T X T, Parker S C, Catlow C R A. Surf Sci, 1994, 316(3): 329
30. Hamad S, Catlow C R A, Woodley S M, Lago S, Mejias J A. J Phys Chem B, 2005, 109(33): 15741
31. Woodley S M, Sokol A A, Catlow C R A. Z Anorg Allg Chem, 2004, 630(13-14): 2343
32. Roberts C, Johnston R L. Phys Chem Chem Phys, 2001, 3(22): 5024
33. Bitzek E, Koskinen P, Gahler F, Moseler M, Gumbsch P. Phys Rev Lett, 2006, 97(17): 170201
34. Delley B. J Chem Phys, 1990, 92(1): 508
35. Delley B. J Chem Phys, 2000, 113(18): 7756