메뉴 건너뛰기




Volumn 121, Issue 15, 2017, Pages 8390-8398

Adsorbate Pairing on Oxide Surfaces: Influence on Reactivity and Dependence on Oxide, Adsorbate Pair, and Density Functional

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATES; ADSORPTION; CHARGE TRANSFER; METALS; NITROGEN OXIDES; OXIDE MINERALS; THERMODYNAMIC PROPERTIES;

EID: 85020040157     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b12789     Document Type: Article
Times cited : (15)

References (42)
  • 2
    • 0006149533 scopus 로고
    • Spillover in Heterogeneous Catalysis
    • Conner, W. C.; Falconer, J. L. Spillover in Heterogeneous Catalysis Chem. Rev. 1995, 95, 759-788 10.1021/cr00035a014
    • (1995) Chem. Rev. , vol.95 , pp. 759-788
    • Conner, W.C.1    Falconer, J.L.2
  • 3
    • 77952302722 scopus 로고    scopus 로고
    • Ceria in Catalysis: From Automotive Applications to the Water-Gas Shift Reaction
    • Gorte, R. J. Ceria in Catalysis: From Automotive Applications to the Water-Gas Shift Reaction AIChE J. 2010, 56, 1126-1135 10.1002/aic.12234
    • (2010) AIChE J. , vol.56 , pp. 1126-1135
    • Gorte, R.J.1
  • 6
    • 1642537687 scopus 로고    scopus 로고
    • x) Species on the Alkaline Earth Oxides
    • x) Species on the Alkaline Earth Oxides J. Phys. Chem. B 2004, 108, 273-282 10.1021/jp036323+
    • (2004) J. Phys. Chem. B , vol.108 , pp. 273-282
    • Schneider, W.F.1
  • 7
    • 0037050193 scopus 로고    scopus 로고
    • x Storage on BaO(100) Surface from First Principles: A Two Channel Scenario
    • x Storage on BaO(100) Surface from First Principles: a Two Channel Scenario J. Phys. Chem. B 2002, 106, 137-145 10.1021/jp0126457
    • (2002) J. Phys. Chem. B , vol.106 , pp. 137-145
    • Broqvist, P.1    Panas, I.2    Fridell, E.3    Persson, H.4
  • 8
    • 24344481994 scopus 로고    scopus 로고
    • x Species on BaO(100): An Ab Initio Molecular Dynamics Study
    • x Species on BaO(100): An Ab Initio Molecular Dynamics Study J. Phys. Chem. B 2005, 109, 15410-15416 10.1021/jp053178m
    • (2005) J. Phys. Chem. B , vol.109 , pp. 15410-15416
    • Broqvist, P.1    Panas, I.2    Grönbeck, H.3
  • 11
    • 33644972872 scopus 로고    scopus 로고
    • Spin Localization for NO Adsorption on Surface O Atoms of Metal Oxides
    • Markovits, A.; Mguig, B.; Calatayud, M.; Minot, C. Spin Localization for NO Adsorption on Surface O Atoms of Metal Oxides Catal. Today 2006, 113, 201-207 10.1016/j.cattod.2005.11.081
    • (2006) Catal. Today , vol.113 , pp. 201-207
    • Markovits, A.1    Mguig, B.2    Calatayud, M.3    Minot, C.4
  • 12
    • 85020017309 scopus 로고    scopus 로고
    • NO Adsorption and Transformation on the BaO Surfaces from Density Functional Theory Calculations
    • Lu, N.-X.; Tao, J.-C.; Xu, X. NO Adsorption and Transformation on the BaO Surfaces from Density Functional Theory Calculations Theor. Chem. Acc. 2014, 133, 1-14 10.1007/s00214-014-1565-7
    • (2014) Theor. Chem. Acc. , vol.133 , pp. 1-14
    • Lu, N.-X.1    Tao, J.-C.2    Xu, X.3
  • 14
    • 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 10.1021/jp301341t
    • (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
  • 15
    • 84942337416 scopus 로고    scopus 로고
    • Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling
    • Van den Bossche, M.; Grönbeck, H. Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling J. Am. Chem. Soc. 2015, 137, 12035-12044 10.1021/jacs.5b06069
    • (2015) J. Am. Chem. Soc. , vol.137 , pp. 12035-12044
    • Van Den Bossche, M.1    Grönbeck, H.2
  • 17
    • 84879124884 scopus 로고    scopus 로고
    • Surface Chemistry of Late Transition Metal Oxides
    • Weaver, J. F. Surface Chemistry of Late Transition Metal Oxides Chem. Rev. 2013, 113, 4164-4215 10.1021/cr300323w
    • (2013) Chem. Rev. , vol.113 , pp. 4164-4215
    • Weaver, J.F.1
  • 18
    • 43949110249 scopus 로고    scopus 로고
    • Modeling Doped and Defective Oxides in Catalysis with Density Functional Theory Methods: Room for Improvements
    • Pacchioni, G. Modeling Doped and Defective Oxides in Catalysis with Density Functional Theory Methods: Room for Improvements J. Chem. Phys. 2008, 128, 182505 10.1063/1.2819245
    • (2008) J. Chem. Phys. , vol.128 , pp. 182505
    • Pacchioni, G.1
  • 19
    • 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 10.1016/0927-0256(96)00008-0
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmüller, J.2
  • 20
    • 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: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 21
    • 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: Condens. Matter Mater. Phys. 1994, 49, 14251-14269 10.1103/PhysRevB.49.14251
    • (1994) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.49 , pp. 14251-14269
    • Kresse, G.1    Hafner, J.2
  • 22
    • 82055197100 scopus 로고    scopus 로고
    • VESTA 3 for Three-Dimensional Visualization of Crystal, Volumetric and Morphology Data
    • Momma, K.; Izumi, F. VESTA 3 for Three-Dimensional Visualization of Crystal, Volumetric and Morphology Data J. Appl. Crystallogr. 2011, 44, 1272-1276 10.1107/S0021889811038970
    • (2011) J. Appl. Crystallogr. , vol.44 , pp. 1272-1276
    • Momma, K.1    Izumi, F.2
  • 23
    • 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 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 24
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid Functionals Based on a Screened Coulomb Potential
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215 10.1063/1.1564060
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 25
    • 3242884626 scopus 로고    scopus 로고
    • Efficient Hybrid Density Functional Calculations in Solids: Assessment of the Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional
    • Heyd, J.; Scuseria, G. E. Efficient Hybrid Density Functional Calculations in Solids: Assessment of the Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional J. Chem. Phys. 2004, 121, 1187-1192 10.1063/1.1760074
    • (2004) J. Chem. Phys. , vol.121 , pp. 1187-1192
    • Heyd, J.1    Scuseria, G.E.2
  • 26
    • 34547139312 scopus 로고    scopus 로고
    • Erratum: Hybrid Functionals Based on a Screened Coulomb Potential [J. Chem. Phys. 118, 8207 (2003)]
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: Hybrid Functionals Based on a Screened Coulomb Potential [J. Chem. Phys. 118, 8207 (2003)] J. Chem. Phys. 2006, 124, 219906 10.1063/1.2204597
    • (2006) J. Chem. Phys. , vol.124 , pp. 219906
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 27
    • 28744435640 scopus 로고    scopus 로고
    • Theory of Atomic-Scale Dielectric Permittivity at Insulator Interfaces
    • Giustino, F.; Pasquarello, A. Theory of Atomic-Scale Dielectric Permittivity at Insulator Interfaces Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71, 144104 10.1103/PhysRevB.71.144104
    • (2005) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.71 , pp. 144104
    • Giustino, F.1    Pasquarello, A.2
  • 28
    • 84874510908 scopus 로고    scopus 로고
    • Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces
    • Komsa, H.-P.; Pasquarello, A. Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces Phys. Rev. Lett. 2013, 110, 095505 10.1103/PhysRevLett.110.095505
    • (2013) Phys. Rev. Lett. , vol.110 , pp. 095505
    • Komsa, H.-P.1    Pasquarello, A.2
  • 29
    • 58849141743 scopus 로고    scopus 로고
    • Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
    • Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G. Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations Phys. Rev. Lett. 2009, 102, 016402 10.1103/PhysRevLett.102.016402
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 016402
    • Freysoldt, C.1    Neugebauer, J.2    Van De Walle, C.G.3
  • 30
    • 78651294842 scopus 로고    scopus 로고
    • Electrostatic Interactions between Charged Defects in Supercells
    • Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G. Electrostatic Interactions Between Charged Defects in Supercells Phys. Status Solidi B 2011, 248, 1067-1076 10.1002/pssb.201046289
    • (2011) Phys. Status Solidi B , vol.248 , pp. 1067-1076
    • Freysoldt, C.1    Neugebauer, J.2    Van De Walle, C.G.3
  • 32
    • 0000755398 scopus 로고
    • Ultraviolet Photoelectron Spectrum of Nitrite Anion
    • Ervin, K. M.; Ho, J.; Lineberger, W. C. Ultraviolet Photoelectron Spectrum of Nitrite Anion J. Phys. Chem. 1988, 92, 5405-5412 10.1021/j100330a017
    • (1988) J. Phys. Chem. , vol.92 , pp. 5405-5412
    • Ervin, K.M.1    Ho, J.2    Lineberger, W.C.3
  • 37
    • 77951110921 scopus 로고    scopus 로고
    • Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing?
    • Honkala, K.; Hellman, A.; Grönbeck, H. Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing? J. Phys. Chem. C 2010, 114, 7070-7075 10.1021/jp9116062
    • (2010) J. Phys. Chem. C , vol.114 , pp. 7070-7075
    • Honkala, K.1    Hellman, A.2    Grönbeck, H.3
  • 38
    • 84946761283 scopus 로고    scopus 로고
    • Metal-Free Low-Temperature Water-Gas Shift Catalysis over Small, Hydroxylated Ceria Nanoparticles
    • Huang, X.; Beck, M. J. Metal-Free Low-Temperature Water-Gas Shift Catalysis over Small, Hydroxylated Ceria Nanoparticles ACS Catal. 2015, 5, 6362-6369 10.1021/acscatal.5b01227
    • (2015) ACS Catal. , vol.5 , pp. 6362-6369
    • Huang, X.1    Beck, M.J.2
  • 39
    • 33751522283 scopus 로고    scopus 로고
    • Gold Catalysts for Pure Hydrogen Production in the Water-Gas Shift Reaction: Activity, Structure and Reaction Mechanism
    • Burch, R. Gold Catalysts for Pure Hydrogen Production in the Water-Gas Shift Reaction: Activity, Structure and Reaction Mechanism Phys. Chem. Chem. Phys. 2006, 8, 5483-5500 10.1039/B607837K
    • (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 5483-5500
    • Burch, R.1
  • 40
    • 84960153999 scopus 로고    scopus 로고
    • Role of Hydroxyl Groups in the Preferential Oxidation of CO over Copper Oxide-Cerium Oxide Catalysts
    • Davó-Quiñonero, A.; Navlani-García, M.; Lozano-Castelló, D.; Bueno-López, A.; Anderson, J. A. Role of Hydroxyl Groups in the Preferential Oxidation of CO over Copper Oxide-Cerium Oxide Catalysts ACS Catal. 2016, 6, 1723-1731 10.1021/acscatal.5b02741
    • (2016) ACS Catal. , vol.6 , pp. 1723-1731
    • Davó-Quiñonero, A.1    Navlani-García, M.2    Lozano-Castelló, D.3    Bueno-López, A.4    Anderson, J.A.5
  • 41
    • 79951930504 scopus 로고    scopus 로고
    • Chemistry of Doped Oxides: The Activation of Surface Oxygen and the Chemical Compensation Effect
    • Hu, Z.; 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 10.1021/jp110333z
    • (2011) J. Phys. Chem. C , vol.115 , pp. 3065-3074
    • Hu, Z.1    Li, B.2    Sun, X.3    Metiu, H.4
  • 42
    • 84876220863 scopus 로고    scopus 로고
    • Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001)
    • Sun, X.; Li, B.; Metiu, H. Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001) J. Phys. Chem. C 2013, 117, 7114-7122 10.1021/jp4002803
    • (2013) J. Phys. Chem. C , vol.117 , pp. 7114-7122
    • Sun, X.1    Li, B.2    Metiu, H.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.