메뉴 건너뛰기




Volumn 118, Issue 5, 2014, Pages 2666-2672

Predicting and comparing C-M and O-M bond strengths for adsorption on transition metal surfaces

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATE STRUCTURES; ADSORPTION ENERGIES; ADSORPTION ON METALS; D-BAND CENTERS; MATRIX COUPLING; PARTIAL OXIDATIONS; SURFACE SCIENCE; TRANSITION METAL SURFACES;

EID: 84893852522     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5001418     Document Type: Article
Times cited : (36)

References (42)
  • 3
    • 84893876595 scopus 로고    scopus 로고
    • Theory of the Kinetics of Chemical Potentials in Heterogeneous Catalysis
    • Cheng, J.; Hu, P. Theory of the Kinetics of Chemical Potentials in Heterogeneous Catalysis Angew. Chem. 2011, 123, 7792-7796
    • (2011) Angew. Chem. , vol.123 , pp. 7792-7796
    • Cheng, J.1    Hu, P.2
  • 4
    • 2342523173 scopus 로고    scopus 로고
    • Selectivity Driven Design of Bimetallic Ethylene Epoxidation Catalysts from First Principles
    • Linic, S.; Jankowiak, J.; Barteau, M. Selectivity Driven Design of Bimetallic Ethylene Epoxidation Catalysts from First Principles J. Catal. 2004, 224, 489-493
    • (2004) J. Catal. , vol.224 , pp. 489-493
    • Linic, S.1    Jankowiak, J.2    Barteau, M.3
  • 5
    • 39749162152 scopus 로고    scopus 로고
    • What Determines the Catalyst's Selectivity in the Ethylene Epoxidation Reaction
    • Kokalj, A.; Gava, P.; de Gironcoli, S.; Baroni, S. What Determines the Catalyst's Selectivity in the Ethylene Epoxidation Reaction J. Catal. 2008, 254, 304-309
    • (2008) J. Catal. , vol.254 , pp. 304-309
    • Kokalj, A.1    Gava, P.2    De Gironcoli, S.3    Baroni, S.4
  • 6
    • 84877965979 scopus 로고    scopus 로고
    • Ag-Cu Catalysts for Ethylene Epoxidation: Selectivity and Activity Descriptors
    • Nguyen, N.; de Gironcoli, S.; Piccinin, S. Ag-Cu Catalysts for Ethylene Epoxidation: Selectivity and Activity Descriptors J. Chem. Phys. 2013, 138, 184707-184707-8
    • (2013) J. Chem. Phys. , vol.138 , pp. 184707-1847078
    • Nguyen, N.1    De Gironcoli, S.2    Piccinin, S.3
  • 7
    • 84872617220 scopus 로고    scopus 로고
    • The Mechanism of Ethylene Epoxidation Catalysis
    • Özbek, M.; van Santen, R. The Mechanism of Ethylene Epoxidation Catalysis Catal. Lett. 2013, 143, 131-141
    • (2013) Catal. Lett. , vol.143 , pp. 131-141
    • Özbek, M.1    Van Santen, R.2
  • 8
    • 50249179789 scopus 로고    scopus 로고
    • Engineering Selectivity in Heterogeneous Catalysis: Ag Nanowires as Selective Ethylene Epoxidation Catalysts
    • Christopher, P.; Linic, S. Engineering Selectivity in Heterogeneous Catalysis: Ag Nanowires as Selective Ethylene Epoxidation Catalysts J. Am. Chem. Soc. 2008, 130, 11264-11265
    • (2008) J. Am. Chem. Soc. , vol.130 , pp. 11264-11265
    • Christopher, P.1    Linic, S.2
  • 9
    • 0037997629 scopus 로고    scopus 로고
    • Molecular conformation of styrene on Ag(100): Relevance to an understanding of the catalytic epoxidation of terminal alkenes
    • DOI 10.1021/jp027422a
    • Williams, F. J.; Bird, D. P. C.; Sykes, E. C. H.; Santra, A. K.; Lambert, R. M. Molecular Conformation of Styrene on Ag (100): Relevance to an Understanding of the Catalytic Epoxidation of Terminal Alkenes J. Phys. Chem. B 2003, 107, 3824-3828 (Pubitemid 43677173)
    • (2003) Journal of Physical Chemistry B , vol.107 , Issue.16 , pp. 3824-3828
    • Williams, F.J.1    Bird, D.P.C.2    Charles, E.3    Sykes, H.4    Santra, A.K.5    Lambert, R.M.6
  • 11
    • 84873976665 scopus 로고    scopus 로고
    • A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals
    • Montemore, M.; Medlin, J. A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals J. Phys. Chem. C 2013, 117, 2835-2843
    • (2013) J. Phys. Chem. C , vol.117 , pp. 2835-2843
    • Montemore, M.1    Medlin, J.2
  • 12
    • 77955464573 scopus 로고    scopus 로고
    • New Solid-State Table: Estimating d-Band Characteristics for Transition Metal Atoms
    • IÌnogÌlu, N.; Kitchin, J. R. New Solid-State Table: Estimating d-Band Characteristics for Transition Metal Atoms Mol. Simul. 2010, 36, 633-638
    • (2010) Mol. Simul. , vol.36 , pp. 633-638
    • Iìnogìlu, N.1    Kitchin, J.R.2
  • 13
    • 84866142358 scopus 로고    scopus 로고
    • Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties
    • Xin, H.; Holewinski, A.; Schweitzer, N.; Nikolla, E.; Linic, S. Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties Top. Catal. 2012, 55, 376-390
    • (2012) Top. Catal. , vol.55 , pp. 376-390
    • Xin, H.1    Holewinski, A.2    Schweitzer, N.3    Nikolla, E.4    Linic, S.5
  • 14
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
    • 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 (Pubitemid 126412269)
    • (1996) Computational Materials Science , vol.6 , Issue.1 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 15
    • 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
  • 16
    • 23244460838 scopus 로고
    • Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation
    • Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Sing, D. J.; Fiolhais, C. Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B 1992, 46, 6671-6687
    • (1992) Phys. Rev. B , vol.46 , pp. 6671-6687
    • Perdew, J.P.1    Chevary, J.A.2    Vosko, S.H.3    Jackson, K.A.4    Pederson, M.R.5    Sing, D.J.6    Fiolhais, C.7
  • 17
    • 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
  • 18
    • 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, 1758-1774
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1774
    • Kresse, G.1    Joubert, D.2
  • 19
    • 1842816907 scopus 로고
    • Special Points for Brillouin-Zone Integrations
    • Monkhorst, H.; Pack, J. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.1    Pack, J.2
  • 20
    • 33645508964 scopus 로고    scopus 로고
    • Theoretical Surface Science and Catalysis-Calculations and Concepts
    • Hammer, B.; Nørskov, J. K. Theoretical Surface Science and Catalysis-Calculations and Concepts Adv. Catal. 2000, 45, 71-129
    • (2000) Adv. Catal. , vol.45 , pp. 71-129
    • Hammer, B.1    Nørskov, J.K.2
  • 21
    • 0031050308 scopus 로고    scopus 로고
    • Surface electronic structure and reactivity of transition and noble metals
    • DOI 10.1016/S1381-1169(96)00348-2, PII S1381116996003482
    • Ruban, A.; Hammer, B.; Stoltze, P.; Skriver, H. L.; Nørskov, J. K. Surface Electronic Structure and Reactivity of Transition and Noble Metals J. Mol. Catal. A: Chem. 1997, 115, 421-429 (Pubitemid 27114750)
    • (1997) Journal of Molecular Catalysis A: Chemical , vol.115 , Issue.3 , pp. 421-429
    • Ruban, A.1    Hammer, B.2    Stoltze, P.3    Skriver, H.L.4    Norskov, J.K.5
  • 22
    • 65449181604 scopus 로고    scopus 로고
    • Tailoring the Reactivity of Bimetallic Overlayer and Surface Alloy Systems
    • Gross, A. Tailoring the Reactivity of Bimetallic Overlayer and Surface Alloy Systems J. Phys.: Condens. Matter 2009, 21, 084205
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 084205
    • Gross, A.1
  • 23
    • 0001487210 scopus 로고    scopus 로고
    • Theoretical Analysis of Hydrogen Chemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) Pseudomorphic Overlayers
    • Pallassana, V.; Neurock, M.; Hansen, L. B.; Hammer, B.; Nørskov, J. K. Theoretical Analysis of Hydrogen Chemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) Pseudomorphic Overlayers Phys. Rev. B 1999, 60, 6146-6154
    • (1999) Phys. Rev. B , vol.60 , pp. 6146-6154
    • Pallassana, V.1    Neurock, M.2    Hansen, L.B.3    Hammer, B.4    Nørskov, J.K.5
  • 25
    • 20944437023 scopus 로고    scopus 로고
    • The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first-principles DFT study
    • DOI 10.1002/jcc.20225
    • Wang, G.-C.; Li, J.; Xu, X.-F.; Li, R.-F.; Nakamura, J. The Relationship Between Adsorption Energies of Methyl on Metals and the Metallic Electronic Properties: A First-Principles DFT Study J. Comput. Chem. 2005, 26, 871-878 (Pubitemid 40865869)
    • (2005) Journal of Computational Chemistry , vol.26 , Issue.9 , pp. 871-878
    • Wang, G.-C.1    Li, J.2    Xu, X.-F.3    Li, R.-F.4    Nakamura, J.5
  • 27
    • 0016072146 scopus 로고
    • Adsorption of CO on Pd Single Crystal Surfaces
    • Conrad, H.; Ertl, G.; Koch, J.; Latta, E. Adsorption of CO on Pd Single Crystal Surfaces Surf. Sci. 1974, 43, 462-480
    • (1974) Surf. Sci. , vol.43 , pp. 462-480
    • Conrad, H.1    Ertl, G.2    Koch, J.3    Latta, E.4
  • 28
    • 3342922611 scopus 로고    scopus 로고
    • CO chemisorption at metal surfaces and overlayers
    • Hammer, B.; Morikawa, Y.; Nørskov, J. K. CO Chemisorption at Metal Surfaces and Overlayers Phys. Rev. Lett. 1996, 76, 2141-2144 (Pubitemid 126638951)
    • (1996) Physical Review Letters , vol.76 , Issue.12 , pp. 2141-2144
    • Hammer, B.1    Morikawa, Y.2    Norskov, J.K.3
  • 29
    • 30244469397 scopus 로고
    • On the Adsorption of CO on Pt (111)
    • Steininger, H.; Lehwald, S.; Ibach, H. On the Adsorption of CO on Pt (111) Surf. Sci. 1982, 123, 264-282
    • (1982) Surf. Sci. , vol.123 , pp. 264-282
    • Steininger, H.1    Lehwald, S.2    Ibach, H.3
  • 31
    • 65449183764 scopus 로고    scopus 로고
    • A Grid-Based Bader Analysis Algorithm without Lattice Bias
    • 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 , pp. 084204
    • Tang, W.1    Sanville, E.2    Henkelman, G.3
  • 32
    • 80053908475 scopus 로고    scopus 로고
    • Understanding and Controlling Reactivity of Unsaturated Oxygenates and Polyols on Metal Catalysts
    • Medlin, J. W. Understanding and Controlling Reactivity of Unsaturated Oxygenates and Polyols on Metal Catalysts ACS Catal. 2011, 1, 1284-1297
    • (2011) ACS Catal. , vol.1 , pp. 1284-1297
    • Medlin, J.W.1
  • 33
    • 84862587306 scopus 로고    scopus 로고
    • A Density Functional Study of C1-C4 Alkyl Adsorption on Cu(111)
    • Montemore, M. M.; Medlin, J. W. A Density Functional Study of C1-C4 Alkyl Adsorption on Cu(111) J. Chem. Phys. 2012, 136, 204710
    • (2012) J. Chem. Phys. , vol.136 , pp. 204710
    • Montemore, M.M.1    Medlin, J.W.2
  • 34
    • 52649130847 scopus 로고    scopus 로고
    • Catalytic Reaction Energetics by Single Crystal Adsorption Calorimetry: Hydrocarbons on Pt (111)
    • Lytken, O.; Lew, W.; Campbell, C. T. Catalytic Reaction Energetics by Single Crystal Adsorption Calorimetry: Hydrocarbons on Pt (111) Chem. Soc. Rev. 2008, 37, 2172-2179
    • (2008) Chem. Soc. Rev. , vol.37 , pp. 2172-2179
    • Lytken, O.1    Lew, W.2    Campbell, C.T.3
  • 35
    • 84858436193 scopus 로고    scopus 로고
    • Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces
    • Calle-Vallejo, F.; Martínez, J. I.; García-Lastra, J. M.; Rossmeisl, J.; Koper, M. T. M. Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces Phys. Rev. Lett. 2012, 108, 116103
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 116103
    • Calle-Vallejo, F.1    Martínez, J.I.2    García-Lastra, J.M.3    Rossmeisl, J.4    Koper, M.T.M.5
  • 36
    • 84885119468 scopus 로고    scopus 로고
    • Site-Specific Scaling Relations for Hydrocarbon Adsorption on Transition Metal Surfaces
    • Montemore, M.; Medlin, J. Site-Specific Scaling Relations for Hydrocarbon Adsorption on Transition Metal Surfaces J. Phys. Chem. C 2013, 117, 20078-20088
    • (2013) J. Phys. Chem. C , vol.117 , pp. 20078-20088
    • Montemore, M.1    Medlin, J.2
  • 37
    • 0032078234 scopus 로고    scopus 로고
    • Surface science and the silver-catalyzed epoxidation of ethylene: An industrial perspective
    • DOI 10.1016/S1381-1169(97)00263-X, PII S138111699700263X
    • Serafin, J.; Liu, A.; Seyedmonir, S. Surface Science and the Silver-Catalyzed Epoxidation of Ethylene: An Industrial Perspective J. Mol. Catal. A: Chem. 1998, 131, 157-168 (Pubitemid 28259606)
    • (1998) Journal of Molecular Catalysis A: Chemical , vol.131 , Issue.1-3 , pp. 157-168
    • Serafin, J.G.1    Liu, A.C.2    Seyedmonir, S.R.3
  • 38
    • 0035529011 scopus 로고    scopus 로고
    • Comparison of Cu and Ag catalysts for epoxidation of higher olefins
    • DOI 10.1006/jcat.2001.3336
    • Monnier, J.; Hartley, G. Comparison of Cu and Ag catalysts for Epoxidation of Higher Olefins J. Catal. 2001, 203, 253-256 (Pubitemid 33092421)
    • (2001) Journal of Catalysis , vol.203 , Issue.1 , pp. 253-256
    • Monnier, J.R.1    Hartley, G.W.2
  • 39
    • 23744500858 scopus 로고    scopus 로고
    • Why copper is intrinsically more selective than silver in alkene epoxidation: Ethylene oxidation on Cu(111) versus Ag(111)
    • DOI 10.1021/ja043227t
    • Torres, D.; Lopez, N.; Illas, F.; Lambert, R. M. Why Copper Is Intrinsically More Selective than Silver in Alkene Epoxidation: Ethylene Oxidation on Cu(111) versus Ag(111) J. Am. Chem. Soc. 2005, 127, 10774-10775 (Pubitemid 41129821)
    • (2005) Journal of the American Chemical Society , vol.127 , Issue.31 , pp. 10774-10775
    • Torres, D.1    Lopez, N.2    Illas, F.3    Lambert, R.M.4
  • 40
    • 84875542924 scopus 로고    scopus 로고
    • Tuning Selectivity in Propylene Epoxidation by Plasmon Mediated Photo-Switching of Cu Oxidation State
    • Marimuthu, A.; Zhang, J.; Linic, S. Tuning Selectivity in Propylene Epoxidation by Plasmon Mediated Photo-Switching of Cu Oxidation State Science 2013, 339, 1590-1593
    • (2013) Science , vol.339 , pp. 1590-1593
    • Marimuthu, A.1    Zhang, J.2    Linic, S.3
  • 41
    • 46449109645 scopus 로고    scopus 로고
    • Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylene
    • DOI 10.1126/science.1156660
    • Studt, F.; Abild-Pedersen, F.; Bligaard, T.; Sorensen, R.; Christensen, C. H.; Nørskov, J. K. Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene Science 2008, 320, 1320-1322 (Pubitemid 351929464)
    • (2008) Science , vol.320 , Issue.5881 , pp. 1320-1322
    • Studt, F.1    Abild-Pedersen, F.2    Bligaard, T.3    Sorensen, R.Z.4    Christensen, C.H.5    Norskov, J.K.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.