Citation: FU Zhao-Ming, WANG Ming-Yang, ZHANG Yan-Xing, ZHANG Na, YANG Zong-Xian. First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode[J]. Acta Physico-Chimica Sinica, ;2014, 30(6): 1055-1060. doi: 10.3866/PKU.WHXB201404231 shu

First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode

1.
College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, Henan Province, P. R. China

Received Date: 10 February 2014
Available Online: 23 April 2014
Fund Project:

Using the classical Monte Carlo method and density functional theory (DFT) calculations, various stable adsorption configurations for the Ni/yttria-stabilized zirconia anode (Ni/YSZ) were predicted. Compared with previously reported results, more stable triple phase boundary structures were found. Based on these optimized configurations, charge transfer is discussed in detail, as O ion migration occurs where electron transfer from YSZ to Ni is important in describing the electrochemical reaction at the anodes of the solid oxide fuel cells. We thus analyzed the possible factors that affect the degree of electron transfer. The results indicate that a new electrochemical mechanism is at work in the Ni/YSZ system.
- Solid oxide fuel cell,
- First-principles,
- Adsorption,
- Triple-phase boundary,
- Conformational search
1. [1]
  
  (1) Ormerod, R. M. Chem. Soc. Rev. 2003, 32, 17. doi: 10.1039/b105764m
2. [2]
  (2) Williams, M. C.; Strakey, J. P.; Surdoval,W. A.;Wilson, L. C. Solid State Ionics 2006, 177, 2039. doi: 10.1016/j.ssi.2006.02.051
3. [3]
  (3) Meng, X. X.; ng, X.; Yang, N. T.; Tan, X. Y.; Ma, Z. F. Acta Phys. -Chim. Sin. 2013, 29, 1719. [孟秀霞, 宫勋, 杨乃涛, 谭小耀, 马紫峰. 物理化学学报, 2013, 29, 1719.] doi: 10.3866/PKU.WHXB201305151
4. [4]
  (4) Liu, D. D.; Xie, Y. M.; Liu, J.;Wang, J. X. Acta Phys. -Chim. Sin. 2014, 30, 331. [刘丹丹, 谢永敏, 刘江, 王金霞. 物理化学学报, 2014, 30, 331.] doi: 10.3866/PKU.WHXB201312241
5. [5]
  (5) Lei, Z.; Zhu, Q. S.; Han, M. F. Acta Phys. -Chim. Sin. 2010, 26, 583. [雷泽, 朱庆山, 韩敏芳. 物理化学学报, 2010, 26, 583.] doi: 10.3866/PKU.WHXB20100323
6. [6]
  (6) Hansen, K. V.; Norrman, K.; Mogensen, M. J. Am. Chem. Soc. 2004, 151, A1436.
7. [7]
  (7) Sukeshini, A. M.; Habibzadeh, B.; Becker, B. P.; Stoltz, C. A.; Eichhorn, B.W.; Jackson, G. S. J. Am. Chem. Soc. 2006, 153, A705.
8. [8]
  (8) Grgicak, C. M.; Giorgi, J. B. J. Phys. Chem. C 2007, 111, 15446. doi: 10.1021/jp073525n
9. [9]
  (9) Bieberle, A. Gauckler, L. Solid State Ionics 2002, 146, 23. doi: 10.1016/S0167-2738(01)01004-9
10. [10]
  (10) Bessler,W. G. Solid State Ionics 2005, 176, 997. doi: 10.1016/j.ssi.2005.01.002
11. [11]
  (11) Vogler, M.; Bieberle-Hütter, A.; Gauckler, L.;Warnatz, J.; Bessler,W. G. J. Am. Chem. Soc. 2009, 156, B663.
12. [12]
  (12) odwin, D. G.; Zhu, H.; Colclasure, A. M.; Kee, R. J. J. Am. Chem. Soc. 2009, 156, 1004.
13. [13]
  (13) Anderson, A. B.; Vayner, E. Solid State Ionics 2006, 17, 1355.
14. [14]
  (14) Ingram, D. B.; Linic, S. J. Am. Chem. Soc. 2009, 156, B1457.
15. [15]
  (15) Shishkin, M.; Ziegler, T. J. Phys. Chem. C 2009, 113, 21667. doi: 10.1021/jp905615c
16. [16]
  (16) Cucinotta, C. S.; Bernasconi, M.; Parrinello, M. Phys. Rev. Lett. 2011, 107, 206103. doi: 10.1103/PhysRevLett.107.206103
17. [17]
  (17) Ammal, S. C.; Heyden, A. J. Phys. Chem. Lett. 2012, 3, 2767. doi: 10.1021/jz301132b
18. [18]
  (18) Rossmeisl, J.; Bessler,W. G. Solid State Ionics 2008, 178, 1694. doi: 10.1016/j.ssi.2007.10.016
19. [19]
  (19) Shishkin, M.; Ziegler, T. J. Phys. Chem. C 2010, 114, 11209. doi: 10.1021/jp1030575
20. [20]
  (20) Xia, X.; Oldman, R. J.; Catlow, C. R. A. J. Mater. Chem. 2012, 22, 8594. doi: 10.1039/c2jm16604f
21. [21]
  (21) Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
22. [22]
  (22) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865
23. [23]
  (23) Blöchl, P. E. Phys. Rev. B 1994, 50, 17953. doi: 10.1103/PhysRevB.50.17953
24. [24]
  (24) Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
25. [25]
  (25) Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comput. Mater. Sci. 2006, 36, 354. doi: 10.1016/j.commatsci.2005.04.010
26. [26]
  (26) Christensen, A.; Carter, E. A. J. Chem. Phys. 2001, 114, 5816. doi: 10.1063/1.1352079
27. [27]
  (27) Jarvis, E. A.; Carter, E. A. J. Am. Ceram. Soc. 2003, 86, 373.
28. [28]
  (28) Sasaki, T.; Matsunaga, K.; Ohta, H.; Hosono, H.; Yamamoto, T.; Ikuhara, Y. Mater. Trans. 2004, 45, 2137. doi: 10.2320/matertrans.45.2137
29. [29]
  (29) Neyman, K. M.; Inntam, C.; Moskaleva, L. V.; Rösch, N. Chem. Eur. J. 2007, 13, 277. doi: 10.1002/chem.200600545
30. [30]
  (30) Sun, C.; Stimming, U. J. Power Sources 2007, 171, 247. doi: 10.1016/j.jpowsour.2007.06.086
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沈阳化工大学材料科学与工程学院沈阳 110142