Interaction of La2NiO4 (100) surface with oxygen molecule: A first-principles study

Journal of Physical Chemistry C

Volumn 117, Issue 25, 2013, Pages 12991-12999

  Zhou, Jun ^a   Chen, Gang ^a   Wu, Kai ^a   Cheng, Yonghong ^a  

^a XI'AN JIAOTONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC COMPUTER SIMULATION; FIRST-PRINCIPLES STUDY; INTERACTION MECHANISMS; LOCAL DENSITY OF STATE; OXYGEN REDUCTION REACTION; SOLID OXIDE FUEL CELLS (SOFCS); STABLE CONFIGURATION; SURFACE OXYGEN VACANCIES;

ADSORPTION; CATHODES; COMPUTER SIMULATION; ELECTROLYTIC REDUCTION; MOLECULES; OXYGEN VACANCIES; SOLID OXIDE FUEL CELLS (SOFC);

NICKEL;

EID: 84879622242     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp403094x     Document Type: Article

References (48)

1. Haile, S. M. Fuel Cell Materials and Components Acta Mater. 2003, 51, 5981-6000
2. Fleig, J.; Maier, J. The Polarization of Mixed Conducting SOFC Cathodes: Effects of Surface Reaction Coefficient, Ionic Conductivity and Geometry J. Eur. Ceram. Soc. 2004, 24, 1343-1347
3. Steele, B.; Heinzel, A. Materials for Fuel-Cell Technologies Nature 2001, 414, 345-352
4. 7+δ-Based Systems J. Power Sources 2009, 192, 2-13
5. Tarancon, A.; Burriel, M.; Santiso, J.; Skinner, S. J.; Kilner, J. A. Advances in Layered Oxide Cathodes for Intermediate Temperature Solid Oxide Fuel Cells J. Mater. Chem. 2010, 20, 3799-3813
6. 4+δ Electrodes J. Eur. Ceram. Soc. 2005, 25, 2669-2672
7. 4+δ Solid State Ionics 2000, 135, 709-712
8. 4+δ Where 0< x < 0.2 and 0< y < 0.2 Ionics 1999, 5, 171-174
9. 4+δ Mixed Conducting Oxides Solid State Sci. 2003, 5, 973-981
10. 3-δ Electrolyte for Intermediate Temperature Solid Oxide Fuel Cells J. Power Sources 2013, 232, 332-337
11. 4+δ Oxides Solid State Ionics 2005, 176, 2717-2725
12. 4+δ System Solid State Ionics 2005, 176, 1895-1901
13. 4+δ Phys. Rev. B 1989, 40, 2187-2199
14. 4+δ (M = Cu, Co) Under Oxidizing Conditions Solid State Sci. 2005, 7, 1353-1362
15. 4+δ J. Solid State Chem. 2008, 181, 1425-1433
16. Choi, Y.; Mebane, D. S.; Wang, J.; Liu, M. Continuum and Quantum-Chemical Modeling of Oxygen Reduction on the Cathode in a Solid Oxide Fuel Cell Top Catal 2007, 46, 386-401
17. Adler, S. B. Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes Chem Rev 2004, 104, 4791-4844
18. Zhang, L.; Xia, Z. Mechanisms of Oxygen Reduction Reaction on Nitrogen-Doped Graphene for Fuel Cells J. Phys. Chem. C 2011, 115, 11170-11176
19. Liu, M.; Winnick, J. Fundamental Issues in Modeling of Mixed Ionic-Electronic Conductors (MIECs) Solid State Ionics 1999, 118, 11-21
20. Steele, B. C. H. Survey of Materials Selection for Ceramic Fuel Cells II. Cathodes and Anodes Solid State Ionics 1996, 86, 1223-1234
21. Liu, M. Equivalent Circuit Approximation to Porous Mixed-Conducting Oxygen Electrodes in Solid-State Cells J. Electrochem. Soc. 1998, 145, 142-154
22. 3 J. Phys. Chem. C 2013, 117, 2106-2112
23. 3(001) Surface: Ab initio Supercell Calculations and Thermodynamics Phys. Chem. Chem. Phys. 2008, 10, 4644-4649
24. 3-δ J. Phys. Chem. C 2010, 114, 3017-3027
25. 3 in Solid Oxide Fuel Cells Angew. Chem., Int. Ed. 2007, 46, 7214-7219
26. 3 Cathodes in Solid Oxide Fuel Cells Langmuir 2011, 27, 6787-6793
27. Choi, Y.; Liu, M. C.; Liu, M. Rational Design of Novel Cathode Materials in Solid Oxide Fuel Cells Using First-Principles Simulations J. Power Sources 2010, 195, 1441-1445
28. Lee, Y.; Kleis, J.; Rossmeisl, J.; Horn, Y. S.; Morgan, D. Prediction of Solid Oxide Fuel Cell Cathode Activity with First-Principles Descriptors Energy Environ. Sci. 2011, 4, 3966-3970
29. Wang, L.; Merkle, R.; Mastrikov, Y. A.; Kotomin, E. A.; Maier, J. Oxygen Exchange Kinetics on Solid Oxide Fuel Cell Cathode Materials-General Trends and Their Mechanistic Interpretation J. Mater. Res. 2012, 27, 2000-2008
30. Kuklja, M. M.; Kotomin, E. A.; Merkle, R.; Mastrikov, Y. A.; Maier, J. Combined Theoretical and Experimental Analysis of Processes Determining Cathode Performance in Solid Oxide Fuel Cells Phys. Chem. Chem. Phys. 2013, 15, 5443-5471
31. Blochl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
32. Milman, V.; Winkler, B.; White, J. A.; Pickard, C. J.; Payne, M. C.; Akhmataskaya, E. V.; Nobes, R. H. Electronic Structure, Properties, and Phase Stability of Inorganic Crystals: A Pseudopotential Plane-Wave Study Int. J. Quantum Chem. 2000, 77, 895-910
33. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. First-Principles Simulation: Ideas, Illustrations and the CASTEP Code J. Phys.: Condens. Matter 2002, 14, 2717-2744
34. Anisimov, V. I.; Aryasetiawan, F.; Lichtenstein, A. I. First-Principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: the LDA+ U Method J. Phys.: Condens. Matter 1997, 9, 767-808
35. Wang, L.; Maxisch, T.; Ceder, G. Oxidation Energies of Transition Metal Oxides within the GGA+ U Framework Phys. Rev. B 2006, 73, 1951071-1951076
36. Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B 1990, 41, 7892-7895
37. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
38. Pfrommer, B. G.; Coîté, M.; Louie, S. G.; Cohen, M. L. Relaxation of Crystals with the Quasi-Newton Method J. Comput. Phys. 1997, 131, 233-240
39. 4 J. Mater. Chem. 2001, 11, 2597-2602
40. 4: An Extended Cathode Material for Solid Oxide Fuel Cells Appl. Surf. Sci. 2012, 258, 3133-3138
41. 4 J. Phys.: Condens. Matter 1991, 3, 3215-3234
42. 4 (A = Ca, Sr, and Ba) Mater. Res. Bull. 2000, 35, 411-424
43. 4+δ: Lattice Relaxation, Oxygen Mobility, and Energetics of Frenkel Defects Chem. Mater. 2005, 17, 6538-6544
44. 4 (M = Mn, Fe, Co, Cu): Relevance to Catalytic Behavior J. Phys. Chem. B 1999, 103, 1558-1562
45. 4 Langmuir 2012, 28, 10415-10424
46. Minervini, L.; Grimes, R. W.; Kilner, J. A.; Sickafus, K. E. Oxygen Migration in La2NiO4-δ J. Mater. Chem. 2000, 10, 2349-2354
47. Bielanski, A.; Haber, J. Oxygen in Catalysis; Marcel Dekker: New York, 1991.
48. 3(0 0 1) Catalysts Surfaces: A First-Principles Study J. Power Sources 2012, 209, 158-162