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Volumn 117, Issue 14, 2013, Pages 7114-7122

Methane dissociation on Li-, Na-, K-, and Cu-doped flat and stepped CaO(001)

Author keywords

[No Author keywords available]

Indexed keywords

CU-DOPED; DENSITY-FUNCTIONAL THEORY CALCULATIONS; DISSOCIATIVE ADSORPTION; FLAT SURFACES;

EID: 84876220863     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4002803     Document Type: Article
Times cited : (22)

References (65)
  • 1
    • 83755207625 scopus 로고    scopus 로고
    • Statistical Analysis of Past Catalytic Data on Oxidative Methane Coupling for New Insights into the Composition of High-Performance Catalysts
    • Zavyalova, U.; Holena, M.; Schlögl, R.; Baerns, M. Statistical Analysis of Past Catalytic Data on Oxidative Methane Coupling for New Insights into the Composition of High-Performance Catalysts ChemCatChem 2011, 3, 1935-1947
    • (2011) ChemCatChem , vol.3 , pp. 1935-1947
    • Zavyalova, U.1    Holena, M.2    Schlögl, R.3    Baerns, M.4
  • 3
    • 84862059753 scopus 로고    scopus 로고
    • Chemistry of Lewis Acid-Base Pairs on Oxide Surfaces
    • Metiu, H.; Chrétien, S.; Hu, Z.; Li, B.; Sun, X. Chemistry of Lewis Acid-Base Pairs on Oxide Surfaces J. Phys. Chem. C 2012, 116, 10439-10450
    • (2012) J. Phys. Chem. C , vol.116 , pp. 10439-10450
    • Metiu, H.1    Chrétien, S.2    Hu, Z.3    Li, B.4    Sun, X.5
  • 4
    • 12844286241 scopus 로고
    • Ab-Initio Molecular-Dynamics for Liquid-Metals
    • Kresse, G.; Hafner, J. Ab-Initio Molecular-Dynamics for Liquid-Metals Phys. Rev. B 1993, 47, 558-561
    • (1993) Phys. Rev. B , vol.47 , pp. 558-561
    • Kresse, G.1    Hafner, J.2
  • 5
    • 27744460065 scopus 로고
    • Ab-Initio Molecular Dynamics Simulation of the Liquid-Metal Amorphous-Semiconductor Transition in Germanium
    • Kresse, G.; Hafner, J. Ab-Initio Molecular Dynamics Simulation of the Liquid-Metal Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1994, 49, 14251-14269
    • (1994) Phys. Rev. B , vol.49 , pp. 14251-14269
    • Kresse, G.1    Hafner, J.2
  • 6
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
    • Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmüller, J.2
  • 7
    • 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
  • 8
    • 25744460922 scopus 로고
    • Projector Augmented-Wave Method
    • Blöchl, P. E. Projector Augmented-Wave Method Phy. Rev. B 1994, 50, 17953-17979
    • (1994) Phy. Rev. B , vol.50 , pp. 17953-17979
    • Blöchl, P.E.1
  • 9
    • 0011236321 scopus 로고    scopus 로고
    • From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method
    • Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 10
    • 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
  • 11
    • 0011690680 scopus 로고    scopus 로고
    • Methods for Finding Saddle Points and Minimum Energy Paths
    • In; Schwartz, S. D. Kluwer Academic: Dordrecht
    • Henkelman, G.; Johannesson, G.; Jonsson, H. Methods for Finding Saddle Points and Minimum Energy Paths. In Progress in Theoretical Chemistry and Physics; Schwartz, S. D., Ed.; Kluwer Academic: Dordrecht, 2000; pp 269-300.
    • (2000) Progress in Theoretical Chemistry and Physics , pp. 269-300
    • Henkelman, G.1    Johannesson, G.2    Jonsson, H.3
  • 12
    • 50249167176 scopus 로고    scopus 로고
    • 2: The Importance of Spin Conservation
    • 2: The Importance of Spin Conservation J. Chem. Phys. 2008, 129, 0747705
    • (2008) J. Chem. Phys. , vol.129 , pp. 0747705
    • Chrétien, S.1    Metiu, H.2
  • 13
    • 33645094404 scopus 로고    scopus 로고
    • 2(110): Effect of Ionic Au in Catalysis
    • 2(110): Effect of Ionic Au in Catalysis Catal. Lett. 2006, 107, 143-147
    • (2006) Catal. Lett. , vol.107 , pp. 143-147
    • Chrétien, S.1    Metiu, H.2
  • 15
    • 34547293147 scopus 로고    scopus 로고
    • Modification of the Oxidative Power of ZnO(1 0 1Ì... 0) Surface by Substituting Some Surface Zn Atoms with Other Metals
    • Pala, R. G. S.; Metiu, H. Modification of the Oxidative Power of ZnO(1 0 1Ì... 0) Surface by Substituting Some Surface Zn Atoms with Other Metals J. Phys. Chem. C 2007, 111, 8617-8622
    • (2007) J. Phys. Chem. C , vol.111 , pp. 8617-8622
    • Pala, R.G.S.1    Metiu, H.2
  • 16
    • 34548079832 scopus 로고    scopus 로고
    • Oxygen Vacancy Formation Energy in Pd-Doped Ceria: A DFT + U Study
    • 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
    • (2007) J. Chem. Phys. , vol.127 , pp. 074704
    • Yang, Z.1    Luo, G.2    Lu, Z.3    Hermansson, K.4
  • 17
    • 49849097241 scopus 로고    scopus 로고
    • Vacancy Formation and CO Adsorption on Gold-Doped Ceria Surfaces
    • Nolan, M.; Soto Verdugo, V.; Metiu, H. Vacancy Formation and CO Adsorption on Gold-Doped Ceria Surfaces Surf. Sci. 2008, 602, 2734-2742
    • (2008) Surf. Sci. , vol.602 , pp. 2734-2742
    • Nolan, M.1    Soto Verdugo, V.2    Metiu, H.3
  • 18
    • 65249083358 scopus 로고    scopus 로고
    • Healing of Oxygen Vacancies on Reduced Surfaces of Gold-Doped Ceria
    • Nolan, M. Healing of Oxygen Vacancies on Reduced Surfaces of Gold-Doped Ceria J. Chem. Phys. 2009, 130, 144702
    • (2009) J. Chem. Phys. , vol.130 , pp. 144702
    • Nolan, M.1
  • 19
    • 73649085816 scopus 로고    scopus 로고
    • Effect of la Doping on CO Adsorption at Ceria Surfaces
    • Yeriskin, I.; Nolan, M. Effect of La Doping on CO Adsorption at Ceria Surfaces J. Chem. Phys. 2009, 131, 244702
    • (2009) J. Chem. Phys. , vol.131 , pp. 244702
    • Yeriskin, I.1    Nolan, M.2
  • 25
    • 77953201367 scopus 로고    scopus 로고
    • Enhanced Oxygen Buffering by Substitutional and Interstitial Ni Point Defects in Ceria: A First-Principles DFT Plus U Study
    • Wang, X. Q.; Shen, M. Q.; Wang, J.; Fabris, S. Enhanced Oxygen Buffering by Substitutional and Interstitial Ni Point Defects in Ceria: A First-Principles DFT Plus U Study J. Phys. Chem. C 2010, 114, 10221-10228
    • (2010) J. Phys. Chem. C , vol.114 , pp. 10221-10228
    • Wang, X.Q.1    Shen, M.Q.2    Wang, J.3    Fabris, S.4
  • 26
    • 77949745736 scopus 로고    scopus 로고
    • Doping of Ceria Surfaces with Lanthanum: A DFT + U Study
    • Yeriskin, I.; Nolan, M. Doping of Ceria Surfaces with Lanthanum: A DFT + U Study J. Phys.: Condens. Matter 2010, 22, 135004
    • (2010) J. Phys.: Condens. Matter , vol.22 , pp. 135004
    • Yeriskin, I.1    Nolan, M.2
  • 27
    • 79953762188 scopus 로고    scopus 로고
    • 2(110) Surface: The Key Role of Dopant Ionic Radius
    • 2(110) Surface: The Key Role of Dopant Ionic Radius J. Phys. Chem. C 2011, 115, 6671-6681
    • (2011) J. Phys. Chem. C , vol.115 , pp. 6671-6681
    • Nolan, M.1
  • 28
    • 79958164934 scopus 로고    scopus 로고
    • Generation of Defects on Oxide Supports by Doping with Metals and Their Role in Oxygen Activation
    • Boronat, M.; Corma, A. Generation of Defects on Oxide Supports by Doping with Metals and Their Role in Oxygen Activation Catal. Today 2011, 169, 52-59
    • (2011) Catal. Today , vol.169 , pp. 52-59
    • Boronat, M.1    Corma, A.2
  • 30
    • 79961077418 scopus 로고    scopus 로고
    • Computational Investigation of CO Adsorption and Oxidation on Iron-Modified Cerium Oxide
    • Chen, H.-T.; Chang, J.-G. Computational Investigation of CO Adsorption and Oxidation on Iron-Modified Cerium Oxide J. Phys. Chem. C 2011, 115, 14745-14753
    • (2011) J. Phys. Chem. C , vol.115 , pp. 14745-14753
    • Chen, H.-T.1    Chang, J.-G.2
  • 31
    • 79951930504 scopus 로고    scopus 로고
    • Chemistry of Doped Oxides: The Activation of Surface Oxygen and the Chemical Compensation Effect
    • Hu, Z. P.; Li, B.; Sun, X.; Metiu, H. Chemistry of Doped Oxides: The Activation of Surface Oxygen and the Chemical Compensation Effect J. Phys. Chem. C 2011, 115, 3065-3074
    • (2011) J. Phys. Chem. C , vol.115 , pp. 3065-3074
    • Hu, Z.P.1    Li, B.2    Sun, X.3    Metiu, H.4
  • 32
    • 80052584438 scopus 로고    scopus 로고
    • Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global?
    • Hu, Z.; Metiu, H. Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global? J. Phys. Chem. C 2011, 115, 17898-17909
    • (2011) J. Phys. Chem. C , vol.115 , pp. 17898-17909
    • Hu, Z.1    Metiu, H.2
  • 33
    • 80052809977 scopus 로고    scopus 로고
    • 3 Surfaces Doped with Cu, Mg, or Zn
    • 3 Surfaces Doped with Cu, Mg, or Zn J. Phys. Chem. C 2011, 115, 18239-18246
    • (2011) J. Phys. Chem. C , vol.115 , pp. 18239-18246
    • Li, B.1    Metiu, H.2
  • 34
    • 79651472353 scopus 로고    scopus 로고
    • Direct CO Oxidation by Lattice Oxygen on Zr-Doped Ceria Surfaces
    • Yang, Z.; Fu, Z.; Zhang, Y.; Wu, R. Direct CO Oxidation by Lattice Oxygen on Zr-Doped Ceria Surfaces Catal. Lett. 2011, 141, 78-82
    • (2011) Catal. Lett. , vol.141 , pp. 78-82
    • Yang, Z.1    Fu, Z.2    Zhang, Y.3    Wu, R.4
  • 37
    • 0002489537 scopus 로고
    • Electronic Structure of Trapped-Hole Center in Smoky Quartz
    • Schnadt, R.; Schneider, J. Electronic Structure of Trapped-Hole Center in Smoky Quartz Phys. Kondens. Mater. 1970, 11, 19-42
    • (1970) Phys. Kondens. Mater. , vol.11 , pp. 19-42
    • Schnadt, R.1    Schneider, J.2
  • 39
    • 0000643673 scopus 로고    scopus 로고
    • Microscopic Structure of the Substitutional Al Defect in Alpha Quartz
    • Magagnini, M.; Giannozzi, P.; Dal Corso, A. Microscopic Structure of the Substitutional Al Defect in Alpha Quartz Phys. Rev. B 2000, 61, 2621-2625
    • (2000) Phys. Rev. B , vol.61 , pp. 2621-2625
    • Magagnini, M.1    Giannozzi, P.2    Dal Corso, A.3
  • 40
    • 0035952915 scopus 로고    scopus 로고
    • Hole Trapping at Al Impurities in Silica: A Challenge for Density Functional Theories
    • Laegsgaard, J.; Stokbro, K. Hole Trapping at Al Impurities in Silica: A Challenge for Density Functional Theories Phys. Rev. Lett. 2001, 86, 2834-2837
    • (2001) Phys. Rev. Lett. , vol.86 , pp. 2834-2837
    • Laegsgaard, J.1    Stokbro, K.2
  • 41
    • 0037084814 scopus 로고    scopus 로고
    • Electronic Structure and Hyperfine Parameters of Substitutional Al and P Impurities in Silica
    • Laegsgaard, J.; Stokbro, K. Electronic Structure and Hyperfine Parameters of Substitutional Al and P Impurities in Silica Phys. Rev. B 2002, 65, 075208
    • (2002) Phys. Rev. B , vol.65 , pp. 075208
    • Laegsgaard, J.1    Stokbro, K.2
  • 42
    • 0000918347 scopus 로고    scopus 로고
    • All-Electron Study of the Electronic Properties of Quartz with Al Substitutional Impurity
    • Continenza, A.; DiPomponio, A. All-Electron Study of the Electronic Properties of Quartz with Al Substitutional Impurity Phys. Rev. B 1996, 54, 13687-13693
    • (1996) Phys. Rev. B , vol.54 , pp. 13687-13693
    • Continenza, A.1    Dipomponio, A.2
  • 45
    • 0035134711 scopus 로고    scopus 로고
    • Theoretical Description of Hole Localization in a Quartz Al Center: The Importance of Exact Electron Exchange
    • Pacchioni, G.; Frigoli, F.; Ricci, D.; Weil, J. A. Theoretical Description of Hole Localization in a Quartz Al Center: The Importance of Exact Electron Exchange Phys. Rev. B 2001, 63, 054102
    • (2001) Phys. Rev. B , vol.63 , pp. 054102
    • Pacchioni, G.1    Frigoli, F.2    Ricci, D.3    Weil, J.A.4
  • 46
    • 85008399371 scopus 로고
    • Oxidation Carried out by Means of Vanadium Oxide Catalysts
    • Mars, P.; van Krevelen, D. W. Oxidation Carried out by Means of Vanadium Oxide Catalysts Chem. Eng. Sci., Spec. Suppl. 1954, 3, 41-59
    • (1954) Chem. Eng. Sci., Spec. Suppl. , vol.3 , pp. 41-59
    • Mars, P.1    Van Krevelen, D.W.2
  • 47
    • 0034693703 scopus 로고    scopus 로고
    • The Universal Character of the Mars and Van Krevelen Mechanism
    • Doornkamp, C.; Ponec, V. The Universal Character of the Mars and Van Krevelen Mechanism J. Mol. Catal. A: Chem. 2000, 162, 19-32
    • (2000) J. Mol. Catal. A: Chem. , vol.162 , pp. 19-32
    • Doornkamp, C.1    Ponec, V.2
  • 48
    • 34248569581 scopus 로고    scopus 로고
    • An Analysis of the Mars-Van Krevelen Rate Expression
    • Vannice, M. A. An Analysis of the Mars-Van Krevelen Rate Expression Catal. Today 2007, 123, 18-22
    • (2007) Catal. Today , vol.123 , pp. 18-22
    • Vannice, M.A.1
  • 49
    • 0001154556 scopus 로고
    • Linear Free Energy Relationships for C1-Oxygenate Decomposition on Transition Metal Surfaces
    • Barteau, M. A. Linear Free Energy Relationships for C1-Oxygenate Decomposition on Transition Metal Surfaces Catal. Lett. 1991, 8, 175-183
    • (1991) Catal. Lett. , vol.8 , pp. 175-183
    • Barteau, M.A.1
  • 51
    • 0242669322 scopus 로고    scopus 로고
    • Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces
    • Michaelides, A.; Liu, Z. P.; Zhang, C. J.; Alavi, A.; King, D. A.; Hu, P. Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces J. Am. Chem. Soc. 2003, 125, 3704-3705
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 3704-3705
    • Michaelides, A.1    Liu, Z.P.2    Zhang, C.J.3    Alavi, A.4    King, D.A.5    Hu, P.6
  • 52
    • 0035872725 scopus 로고    scopus 로고
    • General Trends in CO Dissociation on Transition Metal Surfaces
    • Liu, Z.-P.; Hu, P. General Trends in CO Dissociation on Transition Metal Surfaces J. Chem. Phys. 2001, 114, 8244-8247
    • (2001) J. Chem. Phys. , vol.114 , pp. 8244-8247
    • Liu, Z.-P.1    Hu, P.2
  • 54
    • 39649098709 scopus 로고    scopus 로고
    • Brønsted-Evans-Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis
    • Cheng, J.; Hu, P.; Ellis, P.; French, S.; Kelly, G.; Lok, C. M. Brønsted-Evans-Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis J. Phys. Chem. C 2008, 112, 1308-1311
    • (2008) J. Phys. Chem. C , vol.112 , pp. 1308-1311
    • Cheng, J.1    Hu, P.2    Ellis, P.3    French, S.4    Kelly, G.5    Lok, C.M.6
  • 55
    • 69949179566 scopus 로고    scopus 로고
    • Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted-Evans-Polanyi Relations
    • Ferrin, P.; Simonetti, D.; Kandoi, S.; Kunkes, E.; Dumesic, J. A.; Nørskov, J. K.; Mavrikakis, M. Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted-Evans- Polanyi Relations J. Am. Chem. Soc. 2009, 131, 5809-5815
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 5809-5815
    • Ferrin, P.1    Simonetti, D.2    Kandoi, S.3    Kunkes, E.4    Dumesic, J.A.5    Nørskov, J.K.6    Mavrikakis, M.7
  • 56
    • 0035742065 scopus 로고    scopus 로고
    • The Brønsted-Evans-Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts
    • Logadottir, A.; Rod, T. H.; Nørskov, J. K.; Hammer, B.; Dahl, S.; Jacobsen, C. J. H. The Brønsted-Evans-Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts J. Catal. 2001, 197, 229-231
    • (2001) J. Catal. , vol.197 , pp. 229-231
    • Logadottir, A.1    Rod, T.H.2    Nørskov, J.K.3    Hammer, B.4    Dahl, S.5    Jacobsen, C.J.H.6
  • 61
    • 1242329035 scopus 로고    scopus 로고
    • Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points
    • Henkelman, G.; Jonsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985
    • (2000) J. Chem. Phys. , vol.113 , pp. 9978-9985
    • Henkelman, G.1    Jonsson, H.2
  • 62
    • 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.; Jonsson, 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    Jonsson, H.3
  • 63
    • 33845378489 scopus 로고
    • Gas-Phase Radical Formation during the Reactions of Methane, Ethane, Ethylene, and Propylene over Selected Oxide Catalysts
    • Driscoll, D. J.; Lunsford, J. H. Gas-Phase Radical Formation During the Reactions of Methane, Ethane, Ethylene, and Propylene over Selected Oxide Catalysts J. Phys. Chem. 1985, 89, 4415-4418
    • (1985) J. Phys. Chem. , vol.89 , pp. 4415-4418
    • Driscoll, D.J.1    Lunsford, J.H.2
  • 65
    • 0000604788 scopus 로고
    • Contribution of Gas-Phase Radical Coupling in the Catalytic Oxidation of Methane
    • Campbell, K. D.; Lunsford, J. H. Contribution of Gas-Phase Radical Coupling in the Catalytic Oxidation of Methane J. Phys. Chem. 1988, 92, 5792-5796
    • (1988) J. Phys. Chem. , vol.92 , pp. 5792-5796
    • Campbell, K.D.1    Lunsford, J.H.2


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