Lattice dynamics modified by excess oxygen in Nd2NiO4+δ: Triggering low-temperature oxygen diffusion

Journal of Physical Chemistry C

Volumn 119, Issue 3, 2015, Pages 1557-1564

  Perrichon, A ^a   Piovano, A ^b   Boehm, M ^b   Zbiri, M ^b   Johnson, M ^b   Schober, H ^b   Ceretti, M ^a   Paulus, W ^a  

^a UNIVERSITÉ DE MONTPELLIER   (France)

^b INSTITUT LAUE LANGEVIN   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL LATTICES; DIFFUSION; IONIC CONDUCTION IN SOLIDS; LATTICE VIBRATIONS; MOLECULAR DYNAMICS; OXYGEN; TEMPERATURE;

DYNAMIC INSTABILITY; INTERSTITIAL SITES; LARGE DISPLACEMENTS; MOLECULAR DYNAMICS CALCULATION; MOLECULAR DYNAMICS SIMULATIONS; NEUTRON TIME-OF-FLIGHT SPECTROSCOPIES; NON-STOICHIOMETRIC; PHONON DENSITY OF STATE;

MOLECULAR OXYGEN;

EID: 84949116955     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp510392h     Document Type: Article

References (54)

1. Fergus, J. W. Electrolytes for solid oxide fuel cells J. Power Sources 2006, 162, 30-40
2. Brandon, N. P.; Skinner, S.; Steele, B. C. H. Recent advances in materials for fuel cells Annu. Rev. Mater. Res. 2003, 33, 183-213
3. Yokokawa, H.; Tu, H. Y.; Iwanschitz, B.; Mai, A. Fundamental mechanisms limiting solid oxide fuel cell durability J. Power Sources 2008, 182, 400-412
4. Dailly, J.; Marrony, M. BCY-based proton conducting ceramic cell: 1000 h of long term testing in fuel cell application J. Power Sources 2013, 240, 323-327
5. 4+d powders Electrochim. Acta 2013, 87, 330-335
6. 1.95 electrolyte Int. J. Hydrogen Energy 2012, 37, 18290-18301
7. 4+d (Ln: La, Pr, Nd) and their chemical compatibility with YSZ and CGO solid electrolytes Int. J. Hydrogen Energy 2011, 36, 15704-15714
8. 4+d J. Power Sources 2010, 195, 744-749
9. 3-d J. Electrochem. Soc. 2011, 158, B573-B579
10. Hanifi, A. R.; Torabi, A.; Chen, X. Y.; Hill, S.; Sarkar, P.; Etsell, T. H. Development of redox resistant fully infiltrated tubular SOFCs J. Electrochem. Soc. 2014, 161, F391-F397
11. Yamada, A.; Suzuki, Y.; Saka, K.; Uehara, M.; Mori, D.; Kanno, R.; Kiguchi, T.; Mauvy, F.; Grenier, J. C. Ruddlesden-Popper-type epitaxial film as oxygen electrode for solid-oxide fuel cells Adv. Mater. 2008, 20, 4124
12. 4+x (0-=< x =< 0.18) at 298-K Chem. Mater. 1994, 6, 2172-2176
13. Bhavaraju, S.; Dicarlo, J. F.; Yazdi, I.; Jacobson, A. J.; Feng, H. H.; Li, Z. G.; Hor, P. H. Electrochemical intercalation of oxygen in Lanthanum Copper-Oxide at ambient-temperature Mater. Res. Bull. 1994, 29, 735-742
14. 2.5, performed by neutron diffraction and X-ray absorption spectroscopy J. Am. Chem. Soc. 2006, 128, 13161-13174
15. Nemudry, A.; Goldberg, E. L.; Aguirre, M.; Alario-Franco, M. á. Electrochemical topotactic oxidation of nonstoichiometric perovskites at ambient temperature Solid State Sci. 2002, 4, 677-690
16. 2.5 system J. Phys. Chem. C 2011, 115, 1311-1322
17. 4+x-phase-separation below ambient-temperature Chem. Mater. 1994, 6, 2078-2084
18. Paulus, W.; Schober, H.; Eibl, S.; Johnson, M.; Berthier, T.; Hernandez, O.; Ceretti, M.; Plazanet, M.; Conder, K.; Lamberti, C. Lattice dynamics to trigger low temperature oxygen mobility in solid oxide ion conductors J. Am. Chem. Soc. 2008, 130, 16080-16085
19. 5 Brownmillerite Chem. Mater. 2013, 25, 3080-3087
20. 4+d single crystals J. Phys. Chem. C 2013, 117, 26466-26472
21. Inoue, S.; Kawai, M.; Ichikawa, N.; Kageyama, H.; Paulus, W.; Shimakawa, Y. Anisotropic oxygen diffusion at low temperature in perovskite-structure iron oxides Nat. Chem. 2010, 2, 213-217
22. 4+d/YSZ hetero-epitaxial system for SOFC cathode Electrochem. Commun. 2010, 12, 1690-1693
23. 4+d observed by single-crystal neutron and X-ray diffraction Phys. B 2004, 350, E269-E272
24. 4.14 investigated by synchrotron X-ray and neutron single-crystal diffraction Inorg. Chem. 2012, 51, 9789-9798
25. 4+d with 0.05 =< d =< 0.11 Phys. Rev. B 1994, 50, 6340-6351
26. 4+d J. Solid State Chem. 1993, 105, 197-210
27. 4 oxides Solid State Commun. 1989, 72, 273-277
28. 4 single crystals Solid State Sci. 2002, 4, 565-573
29. 4+d J. Solid State Electrochem. 2011, 15, 357-366
30. 4 oxide Europhys. Lett. 1990, 11, 261-268
31. 4 Phys. Rev. B 1992, 45, 2830-2843
32. 4+δ (R=La, Pr and Nd) under vacuum Solid State Ionics 1993, 63-65, 902-906
33. 4+d Phys. Chem. Chem. Phys. 2010, 13, 2242-2249
34. 4+d J. Mater. Chem. 2000, 10, 2349-2354
35. 4+d Phys. Chem. Chem. Phys. 2010, 12, 6834-6836
36. 4+d J. Mater. Chem. 2012, 22, 8969-8975
37. 4-based materials Theochem-J. Mol. Struct. 2010, 946, 57-64
38. 4+d: molecular dynamics calculations J. Mater. Chem. 2010, 20, 266-270
39. LAMP: Large Array Manipulation Program at ILL.
40. Zbiri, M.; Mittal, R.; Rols, S.; Su, Y. X.; Xiao, Y. G.; Schober, H.; Chaplot, S. L.; Johnson, M. R.; Chatterji, T.; Inoue, Y. Magnetic lattice dynamics of the oxygen-free FeAs pnictides: how sensitive are phonons to magnetic ordering? J. Phys.: Condens. Matter 2010, 22, 315701
41. 22 Phys. Rev. B 2010, 81, 104414
42. 3 from inelastic neutron spectroscopy Appl. Phys. Lett. 2012, 100, 142901
43. 2: effect of structural phase transition, structural relaxation, and magnetic ordering Phys. Rev. B 2009, 79, 064511
44. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54, 11169-11186
45. Kresse, G.; Hafner, J. Ab-initio molecular-dynamics for open-shell transition-metals Phys. Rev. B 1993, 48, 13115-13118
46. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868
47. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Phys. Rev. B 1998, 57, 1505-1509
48. 4 Ann. Phys.-Berlin 2009, 18, 107-113
49. 3 Phys. Rev. B 2011, 84, 144101
50. 4: beyond LSDA Solid State Commun. 2001, 117, 583-588
51. Rog, T.; Murzyn, K.; Hinsen, K.; Kneller, G. R. nMoldyn: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations J. Comput. Chem. 2003, 24, 657-667
52. Parlinski, K. Calculation of phonon dispersion curves by the direct method. In Neutrons and Numerical Methods-N(2)M; Amer Inst Physics: Melville, 1999; Vol. 479, pp 121-126.
53. 4 Solid State Commun. 1989, 72, 187-190
54. 4 Phys. Rev. B 1989, 40, 2229-2238