메뉴 건너뛰기




Volumn 118, Issue 47, 2014, Pages 27402-27414

Kinetics and thermodynamics of H2O dissociation on reduced CeO2(111)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISSOCIATION; OXYGEN; TEMPERATURE; THERMODYNAMICS;

EID: 84949117508     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp508666c     Document Type: Article
Times cited : (93)

References (59)
  • 1
    • 3242694314 scopus 로고    scopus 로고
    • On the Role of Oxygen Storage in Three-Way Catalysis
    • Di Monte, R.; Kašpar, J. On the Role of Oxygen Storage in Three-Way Catalysis. Top. Catal. 2004, 28, 47-57.
    • (2004) Top. Catal. , vol.28 , pp. 47-57
    • Di Monte, R.1    Kašpar, J.2
  • 2
    • 0020139054 scopus 로고
    • Ceria-Promoted Three-Way Catalysts for Auto Exhaust Emission Control
    • Kim, G. Ceria-Promoted Three-Way Catalysts for Auto Exhaust Emission Control. Ind. Eng. Chem. Prod. Res. Dev. 1982, 21, 267-274.
    • (1982) Ind. Eng. Chem. Prod. Res. Dev. , vol.21 , pp. 267-274
    • Kim, G.1
  • 3
    • 20544433814 scopus 로고    scopus 로고
    • A Thermally Self-Sustained Micro Solid-Oxide Fuel-Cell Stack with High Power Density
    • Shao, Z.; Haile, S. M.; Ahn, J.; Ronney, P. D.; Zhan, Z.; Barnett, S. A. A Thermally Self-Sustained Micro Solid-Oxide Fuel-Cell Stack with High Power Density. Nature 2005, 435, 795-798.
    • (2005) Nature , vol.435 , pp. 795-798
    • Shao, Z.1    Haile, S.M.2    Ahn, J.3    Ronney, P.D.4    Zhan, Z.5    Barnett, S.A.6
  • 4
    • 27744576622 scopus 로고
    • Hydrogen from Water by Reduced Cerium Oxide
    • Otsuka, K.; Hatano, M.; Morikawa, A. Hydrogen from Water by Reduced Cerium Oxide. J. Catal. 1983, 79, 493-496.
    • (1983) J. Catal. , vol.79 , pp. 493-496
    • Otsuka, K.1    Hatano, M.2    Morikawa, A.3
  • 18
    • 84859322069 scopus 로고    scopus 로고
    • Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria
    • Molinari, M.; Parker, S. C.; Sayle, D. C.; Islam, M. S. Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria. J. Phys. Chem. C 2012, 116, 7073-7082.
    • (2012) J. Phys. Chem. C , vol.116 , pp. 7073-7082
    • Molinari, M.1    Parker, S.C.2    Sayle, D.C.3    Islam, M.S.4
  • 19
    • 77956961057 scopus 로고    scopus 로고
    • The Effect of Environment on the Reaction of Water on the Ceria(111) Surface: A DFT+U Study
    • Yang, Z.; Wang, Q.; Wei, S.; Ma, D.; Sun, Q. The Effect of Environment on the Reaction of Water on the Ceria(111) Surface: A DFT+U Study. J. Phys. Chem. C 2010, 114, 14891-14899.
    • (2010) J. Phys. Chem. C , vol.114 , pp. 14891-14899
    • Yang, Z.1    Wang, Q.2    Wei, S.3    Ma, D.4    Sun, Q.5
  • 20
    • 84857867969 scopus 로고    scopus 로고
    • Role of Step Sites on Water Dissociation on Stoichiometric Ceria Surfaces
    • Fuente, S.; Branda, M. M.; Illas, F. Role of Step Sites on Water Dissociation on Stoichiometric Ceria Surfaces. Theor. Chem. Acc. 2012, 131, 1190.
    • (2012) Theor. Chem. Acc. , vol.131 , pp. 1190
    • Fuente, S.1    Branda, M.M.2    Illas, F.3
  • 23
    • 70349297049 scopus 로고    scopus 로고
    • Stability and Morphology of Cerium Oxide Surfaces in an Oxidizing Environment: A First-Principles Investigation
    • Fronzi, M.; Soon, A.; Delley, B.; Traversa, E.; Stampfl, C. Stability and Morphology of Cerium Oxide Surfaces in an Oxidizing Environment: A First-Principles Investigation. J. Chem. Phys. 2009, 131, 104701-104716.
    • (2009) J. Chem. Phys. , vol.131 , pp. 104701-104716
    • Fronzi, M.1    Soon, A.2    Delley, B.3    Traversa, E.4    Stampfl, C.5
  • 28
    • 2442537377 scopus 로고    scopus 로고
    • Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set
    • 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.
    • (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmuller, J.2
  • 29
    • 25744460922 scopus 로고
    • Projector Augmented-Wave Method
    • Blöchl, P. E. Projector Augmented-Wave Method. Phys. Rev. B 1994, 50, 17953-17979.
    • (1994) Phys. Rev. B , vol.50 , pp. 17953-17979
    • Blöchl, P.E.1
  • 30
    • 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.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 31
    • 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
  • 32
    • 0001486791 scopus 로고    scopus 로고
    • Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study
    • 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.
    • (1998) Phys. Rev. B , vol.57 , pp. 1505-1509
    • Dudarev, S.L.1    Botton, G.A.2    Savrasov, S.Y.3    Humphreys, C.J.4    Sutton, A.P.5
  • 33
    • 53649098021 scopus 로고    scopus 로고
    • CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations
    • Huang, M.; Fabris, S. CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations. J. Phys. Chem. C 2008, 112, 8643-8648.
    • (2008) J. Phys. Chem. C , vol.112 , pp. 8643-8648
    • Huang, M.1    Fabris, S.2
  • 34
    • 33846396206 scopus 로고    scopus 로고
    • First- Principles LDA + U and GGA + U Study of Cerium Oxides: Dependence on the Effective U Parameter
    • Loschen, C.; Carrasco, J.; Neyman, K. M.; Illas, F. First- Principles LDA + U and GGA + U Study of Cerium Oxides: Dependence on the Effective U Parameter. Phys. Rev. B 2007, 75, 035115.
    • (2007) Phys. Rev. B , vol.75 , pp. 035115
    • Loschen, C.1    Carrasco, J.2    Neyman, K.M.3    Illas, F.4
  • 35
    • 37549036261 scopus 로고    scopus 로고
    • Tuning LDA + U for Electron Localization and Structure at Oxygen Vacancies in Ceria
    • Castleton, C. W. M.; Kullgren, J.; Hermansson, K. Tuning LDA + U for Electron Localization and Structure at Oxygen Vacancies in Ceria. J. Chem. Phys. 2007, 127, 244704-244711.
    • (2007) J. Chem. Phys. , vol.127 , pp. 244704-244711
    • Castleton, C.W.M.1    Kullgren, J.2    Hermansson, K.3
  • 37
    • 1842816907 scopus 로고
    • Special Points for Brillouin-Zone Integrations
    • Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B 1976, 13, 5188-5192.
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 38
    • 84879074104 scopus 로고    scopus 로고
    • 2 (111) Surface Using Density-Functional and Statistical Calculations
    • 2 (111) Surface Using Density-Functional and Statistical Calculations. Phys. Rev. Lett. 2013, 110, 246101.
    • (2013) Phys. Rev. Lett. , vol.110 , pp. 246101
    • Murgida, G.E.1    Ganduglia-Pirovano, M.V.2
  • 39
    • 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
  • 41
    • 0000626886 scopus 로고    scopus 로고
    • NIST-JANAF Thermochemical Tables
    • Fourth edition
    • Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, Fourth edition., J. Phys. Chem. Ref. Data 1998, 9, 1-1951.
    • (1998) J. Phys. Chem. Ref. Data , vol.9 , pp. 1-1951
    • Chase, M.W.1
  • 42
    • 33646343022 scopus 로고    scopus 로고
    • Oxidation Energies of Transition Metal Oxides within the GGA+U Framework
    • Wang, L.; Maxisch, T.; Ceder, G. Oxidation Energies of Transition Metal Oxides within the GGA+U Framework. Phys. Rev. B 2006, 73, 195107.
    • (2006) Phys. Rev. B , vol.73 , pp. 195107
    • Wang, L.1    Maxisch, T.2    Ceder, G.3
  • 45
    • 80054825887 scopus 로고    scopus 로고
    • Charge Distribution near Bulk Oxygen Vacancies in Cerium Oxides
    • Shoko, E.; Smith, M. F.; McKenzie, R. H. Charge Distribution near Bulk Oxygen Vacancies in Cerium Oxides. J. Phys.: Condens. Matter 2010, 22, 223201.
    • (2010) J. Phys.: Condens. Matter , vol.22 , pp. 223201
    • Shoko, E.1    Smith, M.F.2    McKenzie, R.H.3
  • 46
    • 33751566137 scopus 로고    scopus 로고
    • Density Functional Theory Study of Water Adsorption at Reduced and Stoichiometric Ceria (111) Surfaces
    • Kumar, S.; Schelling, P. K. Density Functional Theory Study of Water Adsorption at Reduced and Stoichiometric Ceria (111) Surfaces. J. Chem. Phys. 2006, 125, 204704-204708.
    • (2006) J. Chem. Phys. , vol.125 , pp. 204704-204708
    • Kumar, S.1    Schelling, P.K.2
  • 48
    • 70350029190 scopus 로고    scopus 로고
    • Identifying the O2 Diffusion and Reduction Mechanisms on CeO2 Electrolyte in Solid Oxide Fuel Cells: A DFT + U Study
    • Chen, H.-T.; Chang, J.-G.; Chen, H.-L.; Ju, S.-P. Identifying the O2 Diffusion and Reduction Mechanisms on CeO2 Electrolyte in Solid Oxide Fuel Cells: A DFT + U Study. J. Comput. Chem. 2009, 30, 2433-2442.
    • (2009) J. Comput. Chem. , vol.30 , pp. 2433-2442
    • Chen, H.-T.1    Chang, J.-G.2    Chen, H.-L.3    Ju, S.-P.4
  • 51
    • 0142055513 scopus 로고
    • The Interaction of Water with Solid Surfaces: Fundamental Aspects
    • Thiel, P. A.; Madey, T. E. The Interaction of Water with Solid Surfaces: Fundamental Aspects. Surf. Sci. Rep. 1987, 7, 211-385.
    • (1987) Surf. Sci. Rep. , vol.7 , pp. 211-385
    • Thiel, P.A.1    Madey, T.E.2
  • 52
    • 0036571188 scopus 로고    scopus 로고
    • The Interaction of Water with Solid Surfaces: Fundamental Aspects Revisited
    • Henderson, M. A. The Interaction of Water with Solid Surfaces: Fundamental Aspects Revisited. Surf. Sci. Rep. 2002, 46, 1-308.
    • (2002) Surf. Sci. Rep. , vol.46 , pp. 1-308
    • Henderson, M.A.1
  • 59
    • 1542788765 scopus 로고
    • Ceria in Automotive Exhaust Catalysts I. Oxygen Storage
    • Yao, H. C.; Yu Yao, Y. F. Ceria in Automotive Exhaust Catalysts I. Oxygen Storage. J. Catal. 1984, 86, 254-265.
    • (1984) J. Catal. , vol.86 , pp. 254-265
    • Yao, H.C.1    Yu Yao, Y.F.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.