First-principles study on the mechanism of coking inhibition by the Ni(111) surface doped with IB-group metals at the anode of solid oxide fuel cells

Journal of Power Sources

Volumn 242, Issue , 2013, Pages 762-767

  Zuo, Pengju ^a   Fu, Zhaoming ^a   Yang, Zongxian ^a  

^a HENAN NORMAL UNIVERSITY   (China)

Author keywords

Adsorption energy; Density of states; Diffusion barrier; Nickel based alloy anode; Solid oxide fuel cell

Indexed keywords

ADSORPTION ENERGIES; BIMETALLIC SURFACES; DENSITY OF STATE; FIRST-PRINCIPLES STUDY; INHIBITION PROPERTY; NICKEL BASED ALLOY; SPIN-POLARIZED DENSITY FUNCTIONAL THEORY; SUPPRESSION EFFECTS;

ADSORPTION; ATOMS; CALCULATIONS; CARBON; CATALYSTS; COKING PROPERTIES; DENSITY FUNCTIONAL THEORY; DIFFUSION BARRIERS; DOPING (ADDITIVES); GOLD; IRON ALLOYS; SILVER; SOLID OXIDE FUEL CELLS (SOFC); ALLOYS; DIFFUSION; ELECTRODES; FUEL CELLS; NICKEL; SILVER ALLOYS;

NICKEL; SOLID OXIDE FUEL CELLS (SOFC);

EID: 84879386204     PISSN: 03787753     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpowsour.2013.05.151     Document Type: Article

References (38)

1. M.L. Toebes, J.H. Bitter, A.J. Van Dillen, and K.P. de Jong Catalysis Today 76 2002 33 42
2. C. Toh, P. Munroe, D. Young, and K. Foger Materials at High Temperatures 20 2003 129 136
3. H. Kim, C. Lu, W. Worrell, J. Vohs, and R. Gorte Journal of the Electrochemical Society 149 2002 A247 A250
4. Y. Matsuzaki, and I. Yasuda Solid State Ionics 132 2000 261 269
5. D. Sarantaridis, and A. Atkinson Fuel Cells 7 2007 246 258
6. S. McIntosh, and R.J. Gorte Chemical Reviews-Columbus 104 2004 4845 4866
7. T. Kim, G. Liu, M. Boaro, S.I. Lee, J.M. Vohs, R.J. Gorte, O. Al-Madhi, and B. Dabbousi Journal of Power Sources 155 2006 231 238
8. J.H. Koh, Y.S. Yoo, J.W. Park, and H.C. Lim Solid State Ionics 149 2002 157 166
9. K. Nikooyeh, R. Clemmer, V. Alzate-Restrepo, and J.M. Hill Applied Catalysis A: General 347 2008 106 111
10. H. Timmermann, W. Sawady, D. Campbell, A. Weber, R. Reimert, and E. Ivers-Tiffee Journal of the Electrochemical Society 155 2008 B356 B359
11. Y. Lin, Z. Zhan, J. Liu, and S.A. Barnett Solid State Ionics 176 2005 1827 1835
12. W. An, X.C. Zeng, and C.H. Turner The Journal of Chemical Physics 131 2009 174702
13. R.J. Gorte, S. Park, J.M. Vohs, and C. Wang Advanced Materials 12 2000 1465 1469
14. N. Parizotto, K. Rocha, S. Damyanova, F. Passos, D. Zanchet, C. Marques, and J. Bueno Applied Catalysis A: General 330 2007 12 22
15. Y.A. Zhu, D. Chen, X.G. Zhou, P.O. Astrand, and W.K. Yuan Surface Science 604 2010 186 195
16. Y. Xu, C. Fan, Y.A. Zhu, P. Li, X.G. Zhou, D. Chen, and W.K. Yuan Catalysis Today 2011
17. N.C. Triantafyllopoulos, and S.G. Neophytides Journal of Catalysis 239 2006 187 199
18. G. Bonura, C. Cannilla, and F. Frusteri Applied Catalysis B: Environmental 121-122 2012 135 147
19. H. Chen, W. Zhu, and Z. Zhang Physical Review Letters 104 2010 186101
20. L. Jia, X. Wang, B. Hua, W. Li, B. Chi, J. Pu, S. Yuan, and L. Jian International Journal of Hydrogen Energy 37 2012 11941 11945
21. D.W. Blaylock, T. Ogura, W.H. Green, and G.J.O. Beran The Journal of Physical Chemistry C 113 2009 4898 4908
22. C. Kittel, and P. McEuen Introduction to Solid State Physics 1996 Wiley New York
23. C. Fan, Y.A. Zhu, Y. Xu, Y. Zhou, X.G. Zhou, and D. Chen The Journal of Chemical Physics 137 2012 014703
24. C. Dong, L. An, Y. Yang, and J. Zhang IEEE 2010 1 4
25. N.K. Das, and T. Shoji Applied Surface Science 258 2011 442 447
26. G. Kresse, and J. Furthmüller Computational Materials Science 6 1996 15 50
27. G. Kresse, and J. Furthmüller Physical Review B 54 1996 11169
28. G. Kresse, and D. Joubert Physical Review B 59 1999 1758
29. H.J. Monkhorst, and J.D. Pack Physical Review B 13 1976 5188 5192
30. J.P. Perdew, K. Burke, and M. Ernzerhof Physical Review Letters 77 1996 3865 3868
31. M. Methfessel, and A. Paxton Physical Review B 40 1989 3616
32. B.J. Berne, G. Cicootti, D.F. Coker (1998).
33. G. Henkelman, B.P. Uberuaga, and H. Jónsson The Journal of Chemical Physics 113 2000 9901
34. G. Henkelman, and H. Jonsson The Journal of Chemical Physics 113 2000 9978 9985
35. L. Jia, X. Wang, B. Hua, W. Li, B. Chi, J. Pu, S. Yuan, and L. Jian International Journal of Hydrogen Energy 2012
36. Y.H. Shin, and S. Hong Applied Physics Letters 92 2008 043103
37. Y.A. Zhu, Y.C. Dai, D. Chen, and W.K. Yuan Surface Science 601 2007 1319 1325
38. L.G. Wade, sixth ed., Pearson Prentice Hall, Upper Saddle River, NJ, 2006, p. 279.