Density functional theory study on oxygen adsorption in LaSrCoO 4 : An extended cathode material for solid oxide fuel cells

Applied Surface Science

Volumn 258, Issue 7, 2012, Pages 3133-3138

  Zhou, Jun ^a   Chen, Gang ^a   Wu, Kai ^a   Cheng, Yonghong ^a   Peng, Bo ^a   Guo, Jiaojiao ^a   Jiang, Yizhe ^a  

^a XI'AN JIAOTONG UNIVERSITY   (China)

Author keywords

DFT; Oxygen adsorption; Oxygen vacancy formation

Indexed keywords

BOND LENGTH; CATHODES; DENSITY FUNCTIONAL THEORY; ENERGY EFFICIENCY; GAS ADSORPTION; LANTHANUM COMPOUNDS; SOLID OXIDE FUEL CELLS (SOFC); STRONTIUM COMPOUNDS; TEMPERATURE; VACANCIES;

ADSORPTION ENERGIES; ATOMISTIC COMPUTER SIMULATION; CATH-ODE MATERIALS; DENSITY FUNCTIONAL THEORY STUDIES; HIGH ENERGY EFFICIENCY; MOLECULAR ADSORPTION; OXYGEN ADSORPTION; VACANCY FORMATION;

OXYGEN VACANCIES;

EID: 84855534310     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2011.11.050     Document Type: Article

References (44)

1. P.I. Cowin, C.T. Petit, R. Lan, J.T. Irvine, and S.W. Tao Adv. Energy Mater. 1 2011 314
2. B.C. Steele, and A. Heinzel Nature 414 2001 345
3. M.A. Peña, and J.L.G. Fierro Chem. Rev. 101 2001 1981
4. A. Chroneos, B. Yildiz, A. Tarancon, D. Parfitt, and J.A. Kilner Energy Environ. Sci. 4 2011 2774 2789
5. C. Xia, and M.L. Liu Adv. Mater. 14 2002 521
6. A.J. Jacobson Chem. Mater. 22 2010 660
7. C. Tealdi, C. Ferrara, L. Malavasi, P. Mustarelli, C. Ritter, G. Chiodelli, and Y.A. Fernandez Phys. Rev. B 82 2010 174118
8. S. Piskunov, T. Jacob, and E. Spohr Phys. Rev. B 83 2011 073402
9. Y.L. Lee, J. Kleis, J. Rossmeisl, and D. Morgan Phys. Rev. B 80 2009 224101
10. C.N. Munnings, S.J. Skinner, G. Amow, P.S. Whitfield, and I.J. Davidon Solid State Ionics 176 2005 1895
11. H. Guhl, W. Miller, and Karsten Reuter Surf. Sci. 604 2010 372
12. Y. Choi, D.S. Mebane, M.C. Lin, and M. Liu Chem. Mater. 19 2007 1690
13. Y. Choi, M.C. Liu, and M. Liu Angew. Chem. Int. Ed. 46 2007 7214
14. Y. Choi, M.C. Liu, and M. Liu J. Power Sources 195 2010 1441
15. H. Chen, P. Raghunath, and M.C. Liu Langmuir 27 2011 6787
16. G. Pilania, and R. Ramprasad Surf. Sci. 604 2010 1889
17. R.J.H. Voorhoeve, J.P. Demeika, and L.E. Triumble Ann. N.Y. Acad. Sci. 272 1976 3
18. E. Kotomin, Y. Mastrikov, E. Heifets, and J. Maier Phys. Chem. Chem. Phys. 10 2008 4644 4649
19. Y. Mastrikov, R. Merkle, E. Heifets, E. Kotomin, and J. Maier J. Phys. Chem. C 14 2010 3017 3027
20. P.E. Blochl Phys. Rev. B 50 1994 17953
21. V. Milman, B. Winkler, J.A. White, C.J. Pickard, M.C. Payne, E.V. Akhmataskaya, and R.H. Nobes Int. J. Quantum Chem. 77 2000 895
22. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, and M.C. Payne J. Phys.: Condens. Matter 14 2002 2717
23. B. Delley J. Chem. Phys. 92 1990 508
24. B. Delley J. Chem. Phys. 113 2000 7756
25. V.I. Anisimov, F. Aryasetiawan, and A.I. Lichtenstein J. Phys.: Condens. Matter 9 1997 767
26. L. Wang, T. Maxisch, and G. Ceder Phys. Rev. B 73 2006 195107
27. H. Wu Phys. Rev. B 81 2010 115127
28. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
29. R.S.J. Mulliken Chem. Phys. 23 1955 1833
30. O.R. Inderwildi, D. Lebiedz, O. Deutschmann, and J. Warnatz J. Chem. Phys. 122 2005 034710
31. Y. Zhou, Z. Lu, P. Guo, Y. Tian, X. Huang, and W. Su Appl. Surf. Sci. 2011 10.1016/j.apsusc.2011.10.102
32. N.K. Das, and T. Shoji Appl. Surf. Sci. 258 2011 442 447
33. R. Zhang, H. Liu, B. Wang, J. Ren, and Z. Li Appl. Surf. Sci. 258 2011 408 413
34. N. Govind, M. Petersen, G. Fitzgerald, D. King-Smith, and J. Andzelm Comput. Mater. Sci. 28 2003 250
35. R. Pornprasertsuk, J. Cheng, H. Huang, and F.B. Prinz Solid State Ionics 178 2007 195
36. C.N.R. Rao, O.M. Parkash, D. Bahadur, P. Ganguly, and A. Nagabhu Share J. Solid State Chem. 22 1977 353
37. Q.Z. Yuan, Y.P. Zhao, L. Li, and T.H. Wang J. Phys. Chem. C 113 2009 6107 6113
38. G. Demazeau, P. Courbin, G. Flem, M. Pouchard, P. Hagenmuller, J.L. Soubeyroux, I.G. Main, and G.A. Robins Nouveau Journal de Chimie 3 1979 171 174
39. D. Brown, D. Moffatt, and R. Wolkow Science 279 1998 542 544
40. Y. Kazama, M. Matsumoto, T. Sugimoto, T. Okano, and K. Fukutani Phys. Rev. B 84 2011 064128
41. Y. Lee, J. Kleis, J. Rossmeisl, Y.S. Horn, and D. Morgan Energy Environ. Sci. 4 2011 3966 3970
42. Y. Sha, T.H. Yu, Y. Liu, B.V. Merinov, and W.A. Goddard J. Phys. Chem. Lett. 1 5 2010 856 861
43. L. Sun, J. Fan, H. Qin, M. Zhao, and K. Fan J. Phys. Chem. C 115 2011 5593 5598
44. L. Sun, H. Qin, F. Gao, E. Cao, K. Fan, and J. Hu Appl. Surf. Sci. 257 2011 2633 2636