First-principles molecular dynamics simulation of O 2 reduction on ZrO 2 (over(1, ̄) 1 1) surface

Applied Surface Science

Volumn 255, Issue 5 PART 2, 2008, Pages 3434-3441

  Okamoto, Yasuharu ^a,b  

^a NEC CORPORATION   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

Author keywords

Ab initio; Cathode; Density functional theory; DFT; First principles; Fuel cell; Oxygen reduction; Zirconium oxide; ZrO 2

Indexed keywords

CALCULATIONS; CATHODES; DENSITY FUNCTIONAL THEORY; ELECTROLYTIC REDUCTION; FUEL CELLS; REACTION KINETICS; ZIRCONIA;

AB INITIO; EQUILIBRIUM POTENTIALS; FIRST PRINCIPLES; FIRST PRINCIPLES MOLECULAR DYNAMICS; MOLECULAR DYNAMICS SIMULATIONS; OXYGEN REDUCTION; OXYGEN REDUCTION REACTION; ZRO2;

MOLECULAR DYNAMICS;

EID: 56949101644     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2008.09.061     Document Type: Article

References (27)

1. In: Wieckowski A. (Ed). Interfacial Electrochemistry (1999), Marcel Dekker, Inc., New York
2. Lipkowski J., and Ross P.N. Electrocatalysis (1998), Wiley-VCH, New York
3. Bockris J.O.M., and Shahed U.M. Surface Electrochemistry (1993), Plenum Press, New York
4. Zagal J., Bindra P., and Yeager E. J. Electrochem. Soc. 127 (1980) 1506
5. Bashyam R., and Zelenay P. Nature 443 (2006) 63
6. Sidik R.A., Anderson A.B., Surbramanian N.P., Kumaraguru S.P., and Popov B.N. J. Phys. Chem. B 110 (2006) 1787
7. Ozaki J., Anahara T., Kimura N., and Oya A. Carbon 44 (2006) 3358
8. Liu Y., Ishihara A., Mitsushima S., Kamiya N., and Ota K. Electrochem. Sol. Lett. 8 (2005) A400
9. Doi S., Ishihara A., Mitsushima S., Kamiya N., and Ota K. J. Electrochem. Soc. 154 (2007) B362
10. Anderson A.B., and Albu T.V. J. Electrochem. Soc. 147 (2007) 4229
11. Ishikawa Y., Mateo J.J., Tryk D.A., and Cabrera C.R. J. Electroanal. Chem. 607 (2007) 37
12. Cao D., Lu G.-Q., Wieckowski A., Wasileski S.A., and Neurock M. J. Phys. Chem. B 109 (2005) 11622
13. Rossmeisl J., Logadottir A., and Nørskov J.K. Chem. Phys. 319 (2005) 178
14. Sugino O., Hamada I., Otani M., Morikawa Y., Ikeshoji T., and Okamoto Y. Surf. Sci. 601 (2007) 5237
15. Otani M., Hamada I., Sugino O., Morikawa Y., Okamoto Y., and Ikeshoji T. J. Phys. Soc. Jpn. 77 (2008) 024802
16. Otani M., and Sugino O. Phys. Rev. B 73 (2006) 115407
17. Okamoto Y. J. Phys. Chem. C 112 (2008) 5888
18. Morikawa Y., Iwata K., and Terakura K. Appl. Surf. Sci. 169 (2001) 11
19. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
20. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
21. Louie S.G., Froyen S., and Cohen M.L. Phys. Rev. B 26 (1982) 1738
22. Christensen A., and Carter E. Phys. Rev. B 58 (1998) 8050
23. McCullough J.D., and Trueblood K.N. Acta Crystallogr. 12 (1959) 507
24. Wang Y., and Balbuena P.B. J. Phys. Chem. B. 108 (2004) 4376
25. Taylor C.D., Wasileski S.A., Filhol J.-S., and Neurock M. Phys. Rev. B 73 (2006) 165402
26. Trasatti S. J. Chem. Soc. Faraday Trans. 70 (1974) 1752
27. Frisch M.J., et al. Gaussian 03 (2003), Gaussian Inc., Pittsburgh, PA