메뉴 건너뛰기




Volumn 47, Issue 11, 2014, Pages 3340-3348

Oxygen transport in perovskite-type solid oxide fuel cell materials: Insights from quantum mechanics

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84911125811     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar4003174     Document Type: Article
Times cited : (134)

References (49)
  • 1
    • 0036771624 scopus 로고    scopus 로고
    • Solid oxide fuel Cells (SOFCs): A Review of an Environmentally Clean and Efficient Source of Energy
    • Boudghene-Stambouli, A.; Traversa, E. Solid oxide fuel Cells (SOFCs): A Review of an Environmentally Clean and Efficient Source of Energy Renewable Sustainable Energy Rev. 2002, 6, 433-455
    • (2002) Renewable Sustainable Energy Rev. , vol.6 , pp. 433-455
    • Boudghene-Stambouli, A.1    Traversa, E.2
  • 2
    • 7644237552 scopus 로고    scopus 로고
    • Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes
    • Adler, S. B. Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes Chem. Rev. 2004, 104, 4791-4843
    • (2004) Chem. Rev. , vol.104 , pp. 4791-4843
    • Adler, S.B.1
  • 3
    • 79960973781 scopus 로고    scopus 로고
    • Oxygen Diffusion in Solid Oxide Fuel Cell Cathode and Electrolyte Materials: Mechanistic Insights from Atomistic Simulations
    • Chroneos, A.; Yildiz, B.; Tarancón, A.; Parfitt, D.; Kilner, J. A. Oxygen Diffusion in Solid Oxide Fuel Cell Cathode and Electrolyte Materials: Mechanistic Insights from Atomistic Simulations Energy Environ. Sci. 2011, 4, 2774-2789
    • (2011) Energy Environ. Sci. , vol.4 , pp. 2774-2789
    • Chroneos, A.1    Yildiz, B.2    Tarancón, A.3    Parfitt, D.4    Kilner, J.A.5
  • 4
    • 80053316882 scopus 로고    scopus 로고
    • Prediction of Solid Oxide Fuel Cell Cathode Activity with First-Principles Descriptors
    • Yueh-Lin, L.; Kleis, J.; Rossmeisl, J.; Shao-Horn, Y.; Morgan, D. Prediction of Solid Oxide Fuel Cell Cathode Activity with First-Principles Descriptors Energy Environ. Sci. 2011, 4, 3966-3970
    • (2011) Energy Environ. Sci. , vol.4 , pp. 3966-3970
    • Yueh-Lin, L.1    Kleis, J.2    Rossmeisl, J.3    Shao-Horn, Y.4    Morgan, D.5
  • 5
    • 84875440806 scopus 로고    scopus 로고
    • Combined Theoretical and Experimental Analysis of Processes Determining Cathode Performance in Solid Oxide Fuel Cells
    • 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
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 5443-5471
    • Kuklja, M.M.1    Kotomin, E.A.2    Merkle, R.3    Mastrikov, Y.A.4    Maier, J.5
  • 6
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
    • (1965) Phys. Rev. , vol.140 , pp. A1133-A1138
    • Kohn, W.1    Sham, L.J.2
  • 7
    • 77951171603 scopus 로고    scopus 로고
    • Solid Oxide Fuel Cell Commercialization, Research, and Challenges
    • Wachsman, E. D.; Singhal, S. C. Solid Oxide Fuel Cell Commercialization, Research, and Challenges Am. Ceram. Soc. Bull. 2010, 89, 22-32
    • (2010) Am. Ceram. Soc. Bull. , vol.89 , pp. 22-32
    • Wachsman, E.D.1    Singhal, S.C.2
  • 8
    • 77957763659 scopus 로고    scopus 로고
    • A Novel Electrode Material for Symmetrical SOFCs
    • Liu, Q.; Dong, X.; Xiao, G.; Ma, S.; Zhao, F.; Chen, F. A Novel Electrode Material for Symmetrical SOFCs Adv. Mater. 2010, 22, 5478-5482
    • (2010) Adv. Mater. , vol.22 , pp. 5478-5482
    • Liu, Q.1    Dong, X.2    Xiao, G.3    Ma, S.4    Zhao, F.5    Chen, F.6
  • 9
    • 49449085576 scopus 로고    scopus 로고
    • Challenges in Modeling Materials Properties without Experimental Input
    • Carter, E. A. Challenges in Modeling Materials Properties without Experimental Input Science 2008, 321, 800-803
    • (2008) Science , vol.321 , pp. 800-803
    • Carter, E.A.1
  • 10
    • 43949099961 scopus 로고    scopus 로고
    • Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures
    • Huang, P.; Carter, E. A. Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures Annu. Rev. Phys. Chem. 2008, 59, 261-290
    • (2008) Annu. Rev. Phys. Chem. , vol.59 , pp. 261-290
    • Huang, P.1    Carter, E.A.2
  • 11
    • 0001437693 scopus 로고
    • Band Theory and Mott Insulators: Hubbard U Instead of Stoner I
    • Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Band Theory and Mott Insulators: Hubbard U Instead of Stoner I Phys. Rev. B 1991, 44, 943-954
    • (1991) Phys. Rev. B , vol.44 , pp. 943-954
    • Anisimov, V.I.1    Zaanen, J.2    Andersen, O.K.3
  • 12
    • 34250817103 scopus 로고
    • A New Mixing of Hartree-Fock and Local Density-Functional Theories
    • Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372-1377
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372-1377
    • Becke, A.D.1
  • 13
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 14
    • 16444375810 scopus 로고
    • The Performance of a Family of Density Functional Methods
    • Johnson, B. G.; Gill, P. M. W.; Pople, J. A. The Performance of a Family of Density Functional Methods J. Chem. Phys. 1993, 98, 5612-5626
    • (1993) J. Chem. Phys. , vol.98 , pp. 5612-5626
    • Johnson, B.G.1    Gill, P.M.W.2    Pople, J.A.3
  • 15
    • 35648937089 scopus 로고    scopus 로고
    • Ab initio Evaluation of Coulomb and Exchange Parameters for DFT+U Calculations
    • 155123
    • Mosey, N. J.; Carter, E. A. Ab initio Evaluation of Coulomb and Exchange Parameters for DFT+U Calculations Phys. Rev. B 2007, 76 155123
    • (2007) Phys. Rev. B , vol.76
    • Mosey, N.J.1    Carter, E.A.2
  • 16
    • 46849113036 scopus 로고    scopus 로고
    • Rotationally Invariant Ab Initio Evaluation of Coulomb and Exchange Parameters for DFT+ U Calculations
    • 014103
    • Mosey, N. J.; Liao, P.; Carter, E. A. Rotationally Invariant Ab Initio Evaluation of Coulomb and Exchange Parameters for DFT+ U Calculations J. Chem. Phys. 2008, 129 014103
    • (2008) J. Chem. Phys. , vol.129
    • Mosey, N.J.1    Liao, P.2    Carter, E.A.3
  • 17
    • 33748334301 scopus 로고    scopus 로고
    • Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
    • 103001
    • 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
    • (2006) Phys. Rev. Lett. , vol.97
    • Kulik, H.J.1    Cococcioni, M.2    Scherlis, D.A.3    Marzari, N.4
  • 18
    • 80052552663 scopus 로고    scopus 로고
    • First Principles Scheme to Evaluate Band Edge Positions in Potential Transition Metal Oxide Photocatalysts and Photoelectrodes
    • Toroker, M. C.; Kanan, D. K.; Alidoust, N.; Isseroff, L. Y.; Liao, P.; Carter, E. A. First Principles Scheme to Evaluate Band Edge Positions in Potential Transition Metal Oxide Photocatalysts and Photoelectrodes Phys. Chem. Chem. Phys. 2011, 13, 16644-16654
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 16644-16654
    • Toroker, M.C.1    Kanan, D.K.2    Alidoust, N.3    Isseroff, L.Y.4    Liao, P.5    Carter, E.A.6
  • 19
    • 84861033889 scopus 로고    scopus 로고
    • Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst
    • Kanan, D. K.; Carter, E. A. Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst J. Phys. Chem. C 2012, 116, 9876-9887
    • (2012) J. Phys. Chem. C , vol.116 , pp. 9876-9887
    • Kanan, D.K.1    Carter, E.A.2
  • 20
    • 84897475811 scopus 로고    scopus 로고
    • Communication: Comparing ab Initio Methods of Obtaining Effective U Parameters for Closed-Shell Materials
    • 121105
    • Yu, K.; Carter, E. A. Communication: Comparing ab Initio Methods of Obtaining Effective U Parameters for Closed-Shell Materials J. Chem. Phys. 2014, 140 121105
    • (2014) J. Chem. Phys. , vol.140
    • Yu, K.1    Carter, E.A.2
  • 21
    • 77956690357 scopus 로고    scopus 로고
    • 3: A First-principles Theoretical Study with Full Structure Optimizations
    • 045124
    • 3: A First-principles Theoretical Study with Full Structure Optimizations Phys. Rev. B 2010, 82 045124
    • (2010) Phys. Rev. B , vol.82
    • Hashimoto, T.1    Ishibashi, S.2    Terakura, K.3
  • 22
    • 0032531698 scopus 로고    scopus 로고
    • Room-Temperature Magnetoresistance in an Oxide Material with an Ordered Double-Perovskite Structure
    • Kobayashi, K. I.; Kimura, T.; Sawada, H.; Terakura, K.; Tokura, Y. Room-Temperature Magnetoresistance in an Oxide Material with an Ordered Double-Perovskite Structure Nature 1998, 395, 677-680
    • (1998) Nature , vol.395 , pp. 677-680
    • Kobayashi, K.I.1    Kimura, T.2    Sawada, H.3    Terakura, K.4    Tokura, Y.5
  • 23
    • 4244129856 scopus 로고
    • Relations between the Concentrations of Imperfections in Crystalline Solids
    • Kröger, F. A.; Vink, H. J. Relations between the Concentrations of Imperfections in Crystalline Solids Solid State Phys. 1956, 3, 307-435
    • (1956) Solid State Phys. , vol.3 , pp. 307-435
    • Kröger, F.A.1    Vink, H.J.2
  • 24
    • 2442537377 scopus 로고    scopus 로고
    • Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set
    • 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
    • (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 25
    • 82555161594 scopus 로고    scopus 로고
    • Quantum-Mechanics-Based Design Principles for Solid Oxide Fuel Cell Cathode Materials
    • 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
    • (2011) Energy Environ. Sci. , vol.4 , pp. 4933-4937
    • Pavone, M.1    Ritzmann, A.M.2    Carter, E.A.3
  • 31
    • 84908390237 scopus 로고    scopus 로고
    • Ab Initio Study of Lanthanum Strontium Manganite: Insights into Electronic Features and Oxygen Vacancy Formation
    • Pavone, M.; Muñoz-García, A. B.; Ritzmann, A. M.; Carter, E. A. Ab Initio Study of Lanthanum Strontium Manganite: Insights into Electronic Features and Oxygen Vacancy Formation J. Phys. Chem. C 2014, 10.1021/jp500352h
    • (2014) J. Phys. Chem. C
    • Pavone, M.1    Muñoz-García, A.B.2    Ritzmann, A.M.3    Carter, E.A.4
  • 34
    • 65449183764 scopus 로고    scopus 로고
    • A Grid-based Bader Analysis Algorithm without Lattice Bias
    • 084204
    • Tang, W.; Sanville, E.; Henkelman, G. A Grid-based Bader Analysis Algorithm without Lattice Bias J. Phys.: Condens. Matter 2009, 21 084204
    • (2009) J. Phys.: Condens. Matter , vol.21
    • Tang, W.1    Sanville, E.2    Henkelman, G.3
  • 35
    • 0000185874 scopus 로고
    • Early- versus Late-Transition-Metal-Oxo Bonds: The Electronic Structure of Oxovanadium(1+) and Oxoruthenium(1+)
    • Carter, E. A.; Goddard, W. A., III Early- versus Late-Transition-Metal-Oxo Bonds: The Electronic Structure of Oxovanadium(1+) and Oxoruthenium(1+) J. Phys. Chem. 1988, 92, 2109-2115
    • (1988) J. Phys. Chem. , vol.92 , pp. 2109-2115
    • Carter, E.A.1    Goddard, W.A.2
  • 36
    • 84856351051 scopus 로고    scopus 로고
    • Electronic Structures of Oxo-Metal Ions
    • Mingos, D. M. P. Day, P. Dahl, J. P. Structure and Bonding; Springer: Berlin/Heidelberg
    • Winkler, J. R.; Gray, H. B. Electronic Structures of Oxo-Metal Ions. In Molecular Electronic Structures of Transition Metal Complexes I; Mingos, D. M. P.; Day, P.; Dahl, J. P., Eds.; Structure and Bonding; Springer: Berlin/Heidelberg, 2012; pp 17-28.
    • (2012) Molecular Electronic Structures of Transition Metal Complexes I , pp. 17-28
    • Winkler, J.R.1    Gray, H.B.2
  • 41
    • 4244179012 scopus 로고
    • Frequency Factors and Isotope Effects in Solid-State Rate Processes
    • Vineyard, G. H. Frequency Factors and Isotope Effects in Solid-State Rate Processes J. Phys. Chem. Solids 1957, 3, 121-127
    • (1957) J. Phys. Chem. Solids , vol.3 , pp. 121-127
    • Vineyard, G.H.1
  • 42
    • 56349147494 scopus 로고    scopus 로고
    • First-principles Characterization of Ni Diffusion Kinetics in β-NiAl
    • 184105
    • Marino, K. A.; Carter, E. A. First-principles Characterization of Ni Diffusion Kinetics in β-NiAl Phys. Rev. B 2008, 78 184105
    • (2008) Phys. Rev. B , vol.78
    • Marino, K.A.1    Carter, E.A.2
  • 44
    • 0034513054 scopus 로고    scopus 로고
    • A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths
    • Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904
    • (2000) J. Chem. Phys. , vol.113 , pp. 9901-9904
    • Henkelman, G.1    Uberuaga, B.P.2    Jónsson, H.3
  • 46
    • 0034032019 scopus 로고    scopus 로고
    • 3 Perovskite Oxides: A Computer Modeling Tour
    • 3 Perovskite Oxides: A Computer Modeling Tour J. Mater. Chem. 2000, 10, 1027-1038
    • (2000) J. Mater. Chem. , vol.10 , pp. 1027-1038
    • Islam, M.S.1
  • 49
    • 84944648082 scopus 로고
    • Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides
    • Shannon, R. D. Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides Acta Crystrallogr. 1976, A32, 751-767
    • (1976) Acta Crystrallogr. , vol.32 , pp. 751-767
    • Shannon, R.D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.