Effects of concentration, crystal structure, magnetism, and electronic structure method on first-principles oxygen vacancy formation energy trends in perovskites

Journal of Physical Chemistry C

Volumn 118, Issue 49, 2014, Pages 28776-28790

  Curnan, Matthew T ^a,b   Kitchin, John R ^a,b  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALINITY; CALCULATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ELECTRONIC STRUCTURE; FORECASTING; MAGNETISM; OXYGEN; PEROVSKITE; POSITIVE IONS; REDOX REACTIONS; SOLID OXIDE FUEL CELLS (SOFC); TRANSITION METAL COMPOUNDS; TRANSITION METALS;

3D TRANSITION METALS; ANTIFERROMAGNETICS; DEFECT CONCENTRATIONS; LINEAR-RESPONSE THEORY; LITERATURE REVIEWS; OXYGEN VACANCY CONCENTRATION; OXYGEN VACANCY FORMATION ENERGIES; REACTION ENERGETICS;

OXYGEN VACANCIES;

EID: 84949115648     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp507957n     Document Type: Article

References (96)

1. 3-δ Materials J. Am. Ceram. Soc. 2004, 87, 1952-1958
2. 3(001) Surface: Comparative Density-Functional LCAO and Plane-Wave Study Integr. Ferroelectr. 2011, 123, 10-17
3. 3 Solid Solutions Phys. Rev. B 2011, 84, 245206:1-6
4. 3 from First Principles Phys. Rev. Lett. 2010, 104, 207204:1-4
5. Hong, J.; Stroppa, A.; Íñiguez, J.; Picozzi, S.; Vanderbilt, D. Spin-phonon Coupling Effects in Transition-metal Perovskites: A DFT + U and Hybrid-functional Study Phys. Rev. B 2012, 85, 054417:1-12
6. 3 (x=0, 0.2) Perovskites Type Catalyst for Carbon Monoxide Emission Control from Auto-Exhaust Procedia Eng. 2013, 51, 324-329
7. 3 Oxides Appl. Surf. Sci. 2013, 276, 328-332
8. Civera, A.; Pavese, M.; Saracco, G.; Specchia, V. Combustion Synthesis of Perovskite-type Catalysts for Natural Gas Combustion Catal. Today 2003, 83, 199-211
9. 3 Perovskites Synthesised by a Modified Citrate Method Catal. Today 2012, 197, 236-242
10. Kim, C. H.; Qi, G.; Dahlberg, K.; Li, W. Strontium-doped Perovskites Rival Platinum Catalysts for Treating NOx in Simulated Diesel Exhaust Science 2010, 327, 1624-1627
11. Martinelli, D. M.; Melo, D. M.; Pedrosa, A. M. G.; Martinelli, A. E.; Melo, M. A. d. F.; Batista, M. K.; Bitencourt, R. C. Use of Perovskite-Type Lanthanum Nickelate Synthesized by the Polymeric Precursor Method in the Steam Reforming Reaction of Methane Mater. Sci. Appl. 2012, 3, 363-368
12. Thursfield, A.; Murugan, A.; Franca, R.; Metcalfe, I. S. Chemical looping and oxygen permeable ceramic membranes for hydrogen production-a review Energy Environ. Sci. 2012, 5, 7421-7459
13. 3 J. Phys. Chem. Lett. 2011, 2, 801-807
14. 3 Thin Films J. Am. Chem. Soc. 2011, 133, 17696-17704
15. 3 as Oxygen Carrier in Chemical-Looping with Oxygen Uncoupling Energy Fuels 2009, 23, 5276-5283
16. 2 Capture in a Chemical Looping Scheme ACS Sustainable Chem. Eng. 2013, 1, 364-373
17. Jerndal, E.; Mattisson, T.; Lyngfelt, A. Thermal Analysis of Chemical-Looping Combustion Chem. Eng. Res. Des. 2006, 84, 795-806
18. Hossain, M. M.; de Lasa, H. I. Chemical-looping Combustion (CLC) for Inherent Separations-A Review Chem. Eng. Sci. 2008, 63, 4433-4451
19. xO Solid State Ionics 2013, 231, 49-57
20. Mizusaki, J. Nonstoichiometry, Diffusion, and Electrical Properties of Perovskite-Type Oxide Electrode Materials Solid State Ionics 1992, 52, 79-91
21. Stølen, S.; Bakken, E.; Mohn, C. E. Oxygen-Deficient Perovskites: Linking Structure, Energetics and Ion Transport Phys. Chem. Chem. Phys. 2006, 8, 429-447
22. Daturi, M.; Busca, G.; Willey, R. J. Surface and Structure Characterization of Some Perovskite-type Powders to be Used as Combustion Catalysts Chem. Mater. 1995, 7, 2115-2126
23. Batiot-Dupeyrat, C.; Martinez-Ortega, F.; Ganne, M.; Tatibouët, J. Methane Catalytic Combustion on La-based Perovskite Type Catalysts in High Temperature Isothermal Conditions Appl. Catal., A 2001, 206, 205-215
24. Orlyk, S.; Kantserova, M.; Shashkova, T.; Gubareni, E.; Chedryk, V.; Soloviev, S. Structure and Size Effects on the Catalytic Properties of Complex Metal Oxide Compositions in the Oxidative Conversion of Methane Theor. Exp. Chem. 2013, 49, 22-34
25. 3 and Methane Catalytic Combustion J. Solid State Chem. 1999, 146, 176-183
26. Wu-Laitao Luo, Y.; Liu, W. Combustion Synthesis and Characterization of Porous Perovskite Catalysts J. Chem. Sci. 2007, 119, 237-241
27. 3 as a Cathode Material for Solid Oxide Fuel Cells Solid State Ionics 1999, 124, 281-288
28. 3 Perovskite Oxides for Solid Oxide Fuel Cells J. Power Sources 2008, 176, 82-89
29. 3 J. Phys. Chem. C 2008, 112, 12468-12476
30. 3 (001) Surfaces: Ab initio Calculations Phys. Rev. B 2008, 78, 121406:1-4
31. Marchetti, L.; Forni, L. Catalytic Combustion of Methane over Perovskites Appl. Catal., B 1998, 15, 179-187
32. 3 Perovskite Catalysts Appl. Catal., B 1996, 8, 229-244
33. 3-δ Perovskite-type Oxides Catal. Commun. 2009, 10, 513-517
34. 3(001) (B = Mn, Fe, Co, and Ni) for Solid Oxide Fuel Cell Cathodes Phys. Rev. B 2009, 80, 224101:1-20
35. Pavone, M.; Ritzmann, A. M.; Carter, E. A. Quantum-mechanics-based Design Principles for Solid Oxide Fuel Cell Cathode Materials Energy Environ. Sci. 2011, 4, 4933-4937
36. Benedetto, A. D.; Landi, G.; Sarli, V. D.; Barbato, P.; Pirone, R.; Russo, G. Methane Catalytic Combustion Under Pressure Catal. Today 2012, 197, 206-213
37. 2-CO Mixtures at Pressure Up to 10 bar Fuel Process. Technol. 2013, 107, 147-154
38. Arai, H.; Yamada, T.; Eguchi, K.; Seiyama, T. Catalytic Combustion of Methane over Various Perovskite-type Oxides Appl. Catal. 1986, 26, 265-276
39. 3. I. Synthesis and Physical Properties Acta Chem. Scand. 1998, 52, 1096-1103
40. 3 Perovskite for Total Oxidation of Methane Mater. Chem. Phys. 2002, 76, 20-25
41. Cherry, M.; Islam, M.; Catlow, C. Oxygen Ion Migration in Perovskite-Type Oxides J. Solid State Chem. 1995, 118, 125-132
42. 3+δ Perovskites Appl. Catal., A 2001, 207, 17-24
43. Seiyama, T. Total Oxidation of Hydrocarbons on Perovskite Oxides Catal. Rev. 1992, 34, 281-300
44. 3 Catal. Lett. 2008, 121, 179-188
45. 3 Perovskite Oxide from Density Functional Calculations Phys. Rev. B 2006, 73, 104112:1-10
46. 3 (M = Ti, V, Cr, Mn, Fe, Co, Ni) Calculated at Both GGA and GGA + U Levels Comput. Mater. Sci. 2011, 50, 1800-1805
47. Zeng, Z.; Calle-Vallejo, F.; Mogensen, M. B.; Rossmeisl, J. Generalized Trends in the Formation Energies of Perovskite Oxides Phys. Chem. Chem. Phys. 2013, 15, 7526-7533
48. Akhade, S. A.; Kitchin, J. R. Effects of Strain, d -band Filling, and Oxidation State on the Surface Electronic Structure and Reactivity of 3 d Perovskite Surfaces J. Chem. Phys. 2012, 137, 084703:1-9
49. Wang, L.; Maxisch, T.; Ceder, G. Oxidation Energies of Transition Metal Oxides within the GGA+U Framework Phys. Rev. B 2006, 73, 195107:1-6
50. Zhou, F.; Cococcioni, M.; Marianetti, C. A.; Morgan, D.; Ceder, G. First-principles Prediction of Redox Potentials in Transition-metal Compounds with LDA+ U Phys. Rev. B 2004, 70, 235121:1-8
51. Cococcioni, M.; de Gironcoli, S. Linear Response Approach to the Calculation of the Effective Interaction Parameters in the LDA + U Method Phys. Rev. B 2005, 71, 035105:1-16
52. Grindy, S.; Meredig, B.; Kirklin, S.; Saal, J. E.; Wolverton, C. Approaching Chemical Accuracy with Density Functional Calculations: Diatomic Energy Corrections Phys. Rev. B 2013, 87, 075150:1-8
53. 3 (B = V, Cr, Mn, Fe, Co, Ni) in Reducing Atmosphere I. Experimental Results Mater. Res. Bull. 1979, 14, 649-659
54. May, S. J.; Kim, J.-W.; Rondinelli, J. M.; Karapetrova, E.; Spaldin, N. A.; Bhattacharya, A.; Ryan, P. J. Quantifying Octahedral Rotations in Strained Perovskite Oxide Films Phys. Rev. B 2010, 82, 014110:1-7
55. 3 Perovskites: Lattice Rotations and Lattice Modulations Phys. Rev. B 2011, 83, 064101:1-10
56. 3 Phys. Rev. 1955, 100, 545-563
57. 3 (M = Sc-Cu) RSC Adv. 2012, 2, 10667-10672
58. Ravindran, P.; Vidya, R.; Fjellvåg, H.; Kjekshus, A. Electronic Structure and Excited-state Properties of Perovskite-like Oxides J. Cryst. Growth 2004, 268, 554-559
59. n Superlattices Phys. Rev. Lett. 2008, 100, 257203:1-4
60. Chevrier, V. L.; Ong, S. P.; Armiento, R.; Chan, M. K. Y.; Ceder, G. Hybrid Density Functional Calculations of Redox Potentials and Formation Energies of Transition Metal Compounds Phys. Rev. B 2010, 82, 075122:1-11
61. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab initio Total-energy Calculations Using a Plane-wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
62. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-wave Method Phys. Rev. B 1999, 59, 1758-1775
63. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
64. Blöchl, P. E. Projector Augmented-wave Method Phys. Rev. B 1994, 50, 17953-17979
65. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-zone Integrations Phys. Rev. B 1976, 13, 5188-5192
66. Murnaghan, F. D. The Compressibility of Media under Extreme Pressures Proc. Natl. Acad. Sci. U.S.A. 1944, 30, 244-247
67. Roosmalen, J. V.; Cordfunke, E. A New Defect Model to Describe the Oxygen Deficiency in Perovskite-type Oxides J. Solid State Chem. 1991, 93, 212-219
68. Yang, Z.; Luo, G.; Lu, Z.; Hermansson, K. Oxygen Vacancy Formation Energy in Pd-doped Ceria: A DFT + U Study J. Chem. Phys. 2007, 127, 074704:1-5
69. Foster, A. S.; Lopez Gejo, F.; Shluger, A. L.; Nieminen, R. M. Vacancy and Interstitial Defects in Hafnia Phys. Rev. B 2002, 65, 174117:1-13
70. 3-δ as a Potential Oxygen Carrier in a Chemical Looping Type Reactor, an In-situ Powder X-ray Diffraction Study J. Mater. Chem. 2005, 15, 1931-1937
71. 3 Revisited J. Solid State Chem. 1995, 116, 224-231
72. 2 J. Solid State Chem. 1995, 119, 191-196
73. 3 Perovskite J. Solid State Chem. 2004, 177, 1000-1010
74. 3 System Mater. Res. Bull. 1977, 12, 463-471
75. Aroyo, M. I.; Perez-Mato, J. M.; Capillas, C.; Kroumova, E.; Ivantchev, S.; Madariaga, G.; Kirov, A.; Wondratschek, H. Bilbao Crystallographic Server: I. Databases and Crystallographic Computing Programs Z. Kristallogr. 2006, 221, 15-27
76. Vosko, S. H.; Wilk, L.; Nusair, M. Accurate Spin-dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis Can. J. Phys. 1980, 58, 1200-1211
77. Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Density-functional Theory and Strong Interactions: Orbital Ordering in Mott-Hubbard Insulators Phys. Rev. B 1995, 52, R5467-R5470
78. + J. Chem. Phys. 2008, 129, 134314:1-12
79. Jain, A.; Hautier, G.; Ong, S. P.; Moore, C. J.; Fischer, C. C.; Persson, K. A.; Ceder, G. Formation Enthalpies by Mixing GGA and GGA + U Calculations Phys. Rev. B 2011, 84, 045115:1-10
80. Kulik, H. J.; Marzari, N. Systematic Study of First-row Transition-metal Diatomic Molecules: A Self-consistent DFT + U Approach J. Chem. Phys. 2010, 133, 114103:1-16
81. 3 Phys. Rev. B 1994, 49, 14211-14228
82. 3 Superlattices Phys. Rev. Lett. 2006, 97, 056802:1-4
83. 3 Phys. Rev. B 2011, 84, 144101:1-13
84. 3 Thin Films from LDA + U Calculations Phys. Rev. B 2012, 85, 140404(R):1-5
85. 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
86. Giannozzi, P. QUANTUM ESPRESSO: A Modular and Open-source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter 2009, 21, 395502:1-19
87. 3 as Novel Anode Materials for Solid Oxide Fuel Cells Electrochem. Commun. 2008, 10, 1567-1570
88. 2 Thermochim. Acta 1995, 269-270, 591-598
89. Calle-Vallejo, F.; Inoglu, N. G.; Su, H.-Y.; Martinez, J. I.; Man, I. C.; Koper, M. T. M.; Kitchin, J. R.; Rossmeisl, J. Number of Outer Electrons as Descriptor for Adsorption Processes on Transition Metals and their Oxides Chem. Sci. 2013, 4, 1245-1249
90. Sayre, J. D.; Delaney, K. T.; Spaldin, N. A. Interplay between Strain and Oxygen Vacancies in Lanthanum Aluminate Condens. Matter 2012, 1202, 1431
91. Lento, J.; Mozos, J.-L.; Nieminen, R. M. Charged Point Defects in Semiconductors and the Supercell Approximation J. Phys.: Condens. Matter 2002, 14, 2637-2645
92. Geller, S.; Raccah, P. M. Phase Transitions in Perovskite-like Compounds of the Rare Earths Phys. Rev. B 1970, 2, 1167-1172
93. Geller, S. Crystallographic Studies of Perovskite-like Compounds. IV. Rare Earth Scandates, Vanadites, Galliates, Orthochromites Acta Crystallogr. 1957, 10, 243-248
94. 3 Phys. Rev. Lett. 2007, 99, 126402:1-4
95. Kulik, H. J.; Marzari, N. Accurate Potential Energy Surfaces with a DFT+U(R) Approach J. Chem. Phys. 2011, 135, 194105:1-10
96. Kulik, H. J.; Cococcioni, M.; Scherlis, D. A.; Marzari, N. Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach Phys. Rev. Lett. 2006, 97, 103001:1-4