The oxidation of H2 and CH4 on an oxygen-enriched yttria-stabilized zirconia surface: A theoretical study based on density functional theory

Journal of Physical Chemistry C

Volumn 112, Issue 49, 2008, Pages 19662-19669

  Shishkin, Maxim ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO PERIODIC CALCULATIONS; DENSITY FUNCTIONAL; DIRECT OXIDATIONS; ELECTROLYTE SURFACES; EXPERIMENTAL OBSERVATIONS; GAS-PHASE SPECIES; HIGH RATES; IN LINES; METALLIC CATALYSTS; METHANE DECOMPOSITIONS; MOLECULAR HYDROGENS; OXIDATION OF H; OXYGEN ATOMS; OXYGEN-ENRICHED; SURFACE SPECIES; THEORETICAL STUDIES; VACANT SITES; YTTRIA-STABILIZED ZIRCONIAS;

ATOMS; GAS ADSORPTION; GAS DYNAMICS; HYDROGEN; METHANE; OXIDATION; OXYGEN; SOLID OXIDE FUEL CELLS (SOFC); YTTRIA STABILIZED ZIRCONIA; YTTRIUM ALLOYS; ZIRCONIA;

DENSITY FUNCTIONAL THEORY;

EID: 58149333749     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp808049p     Document Type: Article

References (39)

1. Dresselhaus, M. S.; Thomas, I. L. Nature 2001, 414, 332.
2. McIntosh, S.; Gorte, R. J. Chem. Rev. 2004, 104, 4845.
3. Kee, R. J.; Zhu, H.; Goodwin, D. G. Proc. Combust. Inst. 2005, 30, 2379.
4. Steele, B.; Heinzel, A. Nature 2001, 414, 345.
5. Bieberle, A.; Gauckler, L. J. Solid State Ionics 2002, 146, 23.
6. Bessler, W. G.; Warnatz, J.; Goodman, D. G. Solid State Ionics 2007, 177, 3371.
7. Sukeshini, A. M.; Habibzadeh, B.; Becker, B. P.; Stoltz, B. C. A.; Eichhorn, B. W.; Jackson, G. S. J. Electrochem. Soc. 2006, 153, A705.
8. Horita, T.; Yamaji, K.; Kato, T.; Sakai, N.; Yokokawa, H. J. Power Sources 2004, 131, 299.
9. Horita, T.; Yamaji, K.; Kato, T.; Kishimoto, H.; Xiong, Y.; Sakai, N.; Brito, M. E.; Yokokawa, H. J. Power Sources 2005, 145, 133.
10. Horita, T.; Kishimoto, H.; Yamaji, K.; Sakai, N.; Xiong, Y.; Brito, M. E.; Yokokawa, H.; Rai, M.; Amezawa, K.; Uchimoto, Y. Solid State Ionics 2006, 177, 3179.
11. Triantafyllopoulos, N. C.; Neophytides, S. G. J. Catal. 2006, 239, 187.
12. Pascual, C.; Duran, P. J. Am. Ceram. Soc. 1983, 66, 22.
13. Ioffe, A. I.; Rutman, D. S.; Karpachov, S. V. Electrochim. Acta 1978, 23, 141.
14. Gorte, R. J.; Kim, H.; Vohs, J. M. J. Power Sources 2002, 106, 10.
15. Helveg, S.; Lopez-Cartes, C.; Sehested, J.; Hansen, P. L.; Clausen, B. S.; Rostrup-Nielsen, J. R.; Abild-Pedersen, F.; Nørskov, J. K. Nature 2004, 427, 426.
16. Kim, H.; Lu, C.; Worrel, W. L.; Vohs, J. M.; Gorter, R. J. J. Electrochem. Soc. 2002, 149, A247.
17. Lee, S. I.; Vohs, J. M.; Gorter, R. J. J. Electrochem. Soc. 2004, 151, A1319.
18. Bengaard, H. S.; Nørskov, J. S.; Sehested, J.; Clausen, B. S.; Nielsen, L. P.; Molenbroek, A. M.; Rostup-Nielsen, J. R. J. Catal. 2002, 209, 365.
19. Abild-Pedersen, F.; Lytken, O.; Engbxk, J.; Nielsen, G.; Chorkendorff, I.; Nørskov, J. K. Surf. Sci. 2005, 590, 127.
20. Galea, N. M.; Knapp, D.; Ziegler, T. J. Catal. 2007, 247, 20.
21. Zhu, J.; Ommen, J. G.; Lefferts, L. J. Catal. 2004, 225, 388.
22. Zhu, J.; Ommen, J. G.; Bouwmeester, H. J. M.; Lefferts, L. J. Catal. 2005, 233, 434.
23. Zhu, J.; Ommen, J. G.; Lefferts, L. Catal. Today 2006, 112, 82.
24. Wang, S. G.; Cao, D. B.; Li, Y. W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2006, 110, 9976.
25. Wang, S. G.; Liao, X. Y.; Hu, J.; Cao, D. B.; Li, Y. W.; Wang, J.; Jiao, H. Surf. Sci. 2007, 601, 1271.
26. http://cms.mpi.univie.ac.at/vasp/.
27. Kresse, G.; Furthmüller, J. Phys. Rev. B 1999, 54, 11169.
28. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
29. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
30. Blöchl, P. Phys. Rev. B 1994, 50, 17953.
31. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
32. Ballabio, G.; Bernasconi, M.; Pietrucci, F.; Serral, S. Phys. Rev. B 2004, 70, 075417.
33. Stapper, G.; Bernasconi, M.; Nicoloso, N.; Parrinello, M. Phys. Rev. B 1999, 59, 797.
34. Howard, C. J.; Hill, R. J.; Riechert, B. E. Acta Crystallogr., Sect. B 1988, 44, 116.
35. Aldebert, P.; Traverse, J. P. J. Am. Ceram. Soc. 1985, 68, 34.
36. Camagni, P.; Galinetto, P.; Samoggia, G.; Zema, N. Solid State Commun. 1992, 83, 943.
37. Wiemhofer, H. G.; Harke, S.; Vohrer, U. Solid State Ionics 1990, 40/41, 433.
38. http://www.ks.uiuc.edu/Research/vmd/.
39. Humphrey, W.; Dalke, A.; Schulten, K. VMDsVisual Molecular Dynamics. J. Mol. Graphics 1996, 14.1, 33-38.