메뉴 건너뛰기




Volumn 118, Issue 25, 2014, Pages 13525-13538

Tungsten carbide supports for single-atom platinum-based fuel-cell catalysts: First-principles study on the metal-support interactions and O2 dissociation on WxC low-index surfaces

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ATOMS; CALCULATIONS; CATALYSTS; DISSOCIATION; FUEL CELLS; INTERFACIAL ENERGY; PLATINUM; TUNGSTEN; TUNGSTEN CARBIDE;

EID: 84905688362     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4070328     Document Type: Article
Times cited : (57)

References (76)
  • 3
    • 33746670018 scopus 로고    scopus 로고
    • Preparation and electrochemical property of three-phase gas-diffusion oxygen electrodes for metal air battery
    • Fang, Z. Q.; Hu, M.; Liu, W. X.; Chen, Y. R.; Li, Z. Y.; Liu, G. Y. Preparation and Electrochemical Property of Three-Phase Gas-Diffusion Oxygen Electrodes for Metal Air Battery. Electrochim. Acta 2006, 51, 5654-5659.
    • (2006) Electrochim. Acta , vol.51 , pp. 5654-5659
    • Fang, Z.Q.1    Hu, M.2    Liu, W.X.3    Chen, Y.R.4    Li, Z.Y.5    Liu, G.Y.6
  • 5
    • 84860744598 scopus 로고    scopus 로고
    • Electrocatalysis for polymer electrolyte fuel cells: Recent achievements and future challenges
    • Rabis, A.; Rodriguez, P.; Schmidt, T. J. Electrocatalysis for Polymer Electrolyte Fuel Cells: Recent Achievements and Future Challenges. ACS Catal. 2012, 2, 864-890.
    • (2012) ACS Catal. , vol.2 , pp. 864-890
    • Rabis, A.1    Rodriguez, P.2    Schmidt, T.J.3
  • 6
    • 84863659021 scopus 로고    scopus 로고
    • A highly order-structured membrane electrode assembly with vertically aligned carbon nanotubes for ultra-low pt loading pem fuel cells
    • Tian, Z. Q.; Lim, S. H.; Poh, C. K.; Tang, Z.; Xia, Z.; Luo, Z.; Shen, P. K.; Chua, D.; Feng, Y. P.; Shen, Z.; et al. A Highly Order-Structured Membrane Electrode Assembly with Vertically Aligned Carbon Nanotubes for Ultra-Low Pt Loading PEM Fuel Cells. Adv. Energy Mater. 2011, 1, 1205-1214.
    • (2011) Adv. Energy Mater. , vol.1 , pp. 1205-1214
    • Tian, Z.Q.1    Lim, S.H.2    Poh, C.K.3    Tang, Z.4    Xia, Z.5    Luo, Z.6    Shen, P.K.7    Chua, D.8    Feng, Y.P.9    Shen, Z.10
  • 7
    • 84876004190 scopus 로고    scopus 로고
    • Effect of porosity in catalyst layers on direct methanol fuel cell performances
    • Lee, Y.; Kim, T. K.; Choi, Y. S. Effect of Porosity in Catalyst Layers on Direct Methanol Fuel Cell Performances. Fuel Cells 2013, 13, 173-180.
    • (2013) Fuel Cells , vol.13 , pp. 173-180
    • Lee, Y.1    Kim, T.K.2    Choi, Y.S.3
  • 8
    • 84866276954 scopus 로고    scopus 로고
    • Enhanced electrocatalysis of ptru onto graphene separated by vulcan carbon spacer
    • Woo, S.; Lee, J.; Park, S. K.; Kim, H.; Chung, T. D.; Piao, Y. Enhanced Electrocatalysis of PtRu onto Graphene Separated by Vulcan Carbon Spacer. J. Power Sources 2013, 222, 261-266.
    • (2013) J. Power Sources , vol.222 , pp. 261-266
    • Woo, S.1    Lee, J.2    Park, S.K.3    Kim, H.4    Chung, T.D.5    Piao, Y.6
  • 10
    • 84873370303 scopus 로고    scopus 로고
    • A review of hollow pt-based nanocatalysts applied in proton exchange membrane fuel cells
    • Zhou, X.; Gan, Y.; Du, J.; Tian, D.; Zhang, R.; Yang, C.; Dai, Z. A Review of Hollow Pt-Based Nanocatalysts Applied in Proton Exchange Membrane Fuel Cells. J. Power Sources 2013, 232, 310-322.
    • (2013) J.. Power Sources , vol.232 , pp. 310-322
    • Zhou, X.1    Gan, Y.2    Du, J.3    Tian, D.4    Zhang, R.5    Yang, C.6    Dai, Z.7
  • 11
    • 84871288907 scopus 로고    scopus 로고
    • Platinum monolayer electrocatalysts: Tunable activity, stability, and self-healing properties
    • Adzic, R. R. Platinum Monolayer Electrocatalysts: Tunable Activity, Stability, and Self-Healing Properties. Electrocatalysis 2012, 3, 163-169.
    • (2012) Electrocatalysis , vol.3 , pp. 163-169
    • Adzic, R.R.1
  • 15
    • 37049229119 scopus 로고
    • Platinum-like behavior of tungsten carbide in surface catalysis
    • Levy, R. B.; Boudart, M. Platinum-Like Behavior of Tungsten Carbide in Surface Catalysis. Science 1973, 181, 547-549.
    • (1973) Science , vol.181 , pp. 547-549
    • Levy, R.B.1    Boudart, M.2
  • 16
    • 33750033162 scopus 로고    scopus 로고
    • A study of oxygen reduction on improved pt-wc/c electrocatalysts
    • Nie, M.; Shen, P. K.; Wu, M.; Wei, Z.; Meng, H. A Study of Oxygen Reduction on Improved Pt-WC/C Electrocatalysts. J. Power Sources 2006, 162, 173-176.
    • (2006) J. Power Sources , vol.162 , pp. 173-176
    • Nie, M.1    Shen, P.K.2    Wu, M.3    Wei, Z.4    Meng, H.5
  • 17
    • 0025404708 scopus 로고
    • Preparation of wcx thin films by rf sputtering and their electrocatalytic property for anodic methanol oxidation
    • Machida, K. I.; Enyo, M. Preparation of WCx Thin Films by RF Sputtering and Their Electrocatalytic Property for Anodic Methanol Oxidation. J. Electrochem. Soc. 1990, 137, 871-876.
    • (1990) J. Electrochem. Soc. , vol.137 , pp. 871-876
    • Machida, K.I.1    Enyo, M.2
  • 18
    • 77957023013 scopus 로고    scopus 로고
    • Nanostructured wcx/cnts as highly efficient support of electrocatalysts with low pt loading for oxygen reduction reaction
    • Liang, C.; Ding, L.; Li, C.; Pang, M.; Su, D.; Li, W.; Wang, Y. Nanostructured WCx/CNTs as Highly Efficient Support of Electrocatalysts with Low Pt Loading for Oxygen Reduction Reaction. Energy Environ. Sci. 2010, 3, 1121-1127.
    • (2010) Energy Environ. Sci. , vol.3 , pp. 1121-1127
    • Liang, C.1    Ding, L.2    Li, C.3    Pang, M.4    Su, D.5    Li, W.6    Wang, Y.7
  • 19
    • 84872267269 scopus 로고    scopus 로고
    • Pt-wxc nano-composites as an efficient electrochemical catalyst for oxygen reduction reaction
    • Poh, C. K.; Lim, S. H.; Tian, Z.; Lai, L.; Feng, Y. P.; Shen, Z.; Lin, J. Pt-WxC Nano-Composites as an Efficient Electrochemical Catalyst for Oxygen Reduction Reaction. Nano Energy 2013, 2, 28-39.
    • (2013) Nano Energy , vol.2 , pp. 28-39
    • Poh, C.K.1    Lim, S.H.2    Tian, Z.3    Lai, L.4    Feng, Y.P.5    Shen, Z.6    Lin, J.7
  • 20
    • 78650463641 scopus 로고    scopus 로고
    • Electronic structures of tungsten and molybdenum carbides as a fuel cell anode catalyst
    • Tominaga, H.; Nagai, M. Electronic Structures of Tungsten and Molybdenum Carbides as a Fuel Cell Anode Catalyst. Bull. Chem. Soc. Jpn. 2010, 83, 1501-1503.
    • (2010) Bull. Chem. Soc. Jpn. , vol.83 , pp. 1501-1503
    • Tominaga, H.1    Nagai, M.2
  • 21
    • 25444524880 scopus 로고    scopus 로고
    • The beneficial effect of the addition of tungsten carbides to pt catalysts on the oxygen electroreduction
    • Meng, H.; Shen, P. K. The Beneficial Effect of the Addition of Tungsten Carbides to Pt Catalysts on the Oxygen Electroreduction. Chem. Commun. 2005, 4408-4410.
    • (2005) Chem. Commun. , pp. 4408-4410
    • Meng, H.1    Shen, P.K.2
  • 22
    • 82155175669 scopus 로고    scopus 로고
    • Rotating disk electrode measurements of activity and stability of monolayer pt on tungsten carbide disks for oxygen reduction reaction
    • Hsu, I. J.; Kimmel, Y. C.; Dai, Y.; Chen, S.; Chen, J. G. Rotating Disk Electrode Measurements of Activity and Stability of Monolayer Pt on Tungsten Carbide Disks for Oxygen Reduction Reaction. J. Power Sources 2012, 199, 46-52.
    • (2012) J. Power Sources , vol.199 , pp. 46-52
    • Hsu, I.J.1    Kimmel, Y.C.2    Dai, Y.3    Chen, S.4    Chen, J.G.5
  • 25
    • 84876726682 scopus 로고    scopus 로고
    • Monolayer palladium supported on molybdenum and tungsten carbide substrates as low-cost hydrogen evolution reaction (her) electrocatalysts
    • Kelly, T. G.; Hunt, S. T.; Esposito, D. V.; Chen, J. G. Monolayer Palladium Supported on Molybdenum and Tungsten Carbide Substrates as Low-Cost Hydrogen Evolution Reaction (HER) Electrocatalysts. Int. J. Hydrogen Energy 2013, 38, 5638-5644.
    • (2013) Int. J. Hydrogen Energy , vol.38 , pp. 5638-5644
    • Kelly, T.G.1    Hunt, S.T.2    Esposito, D.V.3    Chen, J.G.4
  • 26
    • 36649028095 scopus 로고    scopus 로고
    • Neutron and x-ray diffraction study and symmetry analysis of phase transformations in lower tungsten carbide w2c
    • Kurlov, A. S.; Gusev, A. I. Neutron and X-Ray Diffraction Study and Symmetry Analysis of Phase Transformations in Lower Tungsten Carbide W2C. Phys. Rev. B 2007, 76, 174115.
    • (2007) Phys. Rev. B , vol.76 , pp. 174115
    • Kurlov, A.S.1    Gusev, A.I.2
  • 27
    • 33750386499 scopus 로고    scopus 로고
    • Phase equilibria in the w-c system and tungsten carbides
    • Kurlov, A. S.; Gusev, A. I. Phase Equilibria in the W-C System and Tungsten Carbides. Russ. Chem. Rev. 2006, 75, 617-636.
    • (2006) Russ. Chem. Rev. , vol.75 , pp. 617-636
    • Kurlov, A.S.1    Gusev, A.I.2
  • 28
    • 57649173558 scopus 로고    scopus 로고
    • Structural, electronic properties and stability of tungsten mono-and semi-carbides: A first principles investigation
    • Suetin, D. V.; Shein, I. R.; Ivanovskii, A. L. Structural, Electronic Properties and Stability of Tungsten Mono-and Semi-Carbides: A First Principles Investigation. J. Phys. Chem. Solids 2009, 70, 64-71.
    • (2009) J. Phys. Chem. Solids , vol.70 , pp. 64-71
    • Suetin, D.V.1    Shein, I.R.2    Ivanovskii, A.L.3
  • 29
    • 77954215794 scopus 로고    scopus 로고
    • Theoretical study on the stability, elasticity, hardness and electronic structures of w-c binary compounds
    • Li, Y.; Gao, Y.; Xiao, B.; Min, T.; Fan, Z.; Ma, S.; Xu, L. Theoretical Study on the Stability, Elasticity, Hardness and Electronic Structures of W-C Binary Compounds. J. Alloys Compd. 2010, 502, 28-37.
    • (2010) J. Alloys Compd. , vol.502 , pp. 28-37
    • Li, Y.1    Gao, Y.2    Xiao, B.3    Min, T.4    Fan, Z.5    Ma, S.6    Xu, L.7
  • 30
    • 0000498270 scopus 로고
    • Structural and electronic properties of wc
    • Liu, A. Y.; Wentzcovitch, R. M.; Cohen, M. L. Structural and Electronic Properties of Wc. Phys. Rev. B 1988, 38, 9483-9489.
    • (1988) Phys. Rev. B , vol.38 , pp. 9483-9489
    • Liu, A.Y.1    Wentzcovitch, R.M.2    Cohen, M.L.3
  • 31
    • 0000013965 scopus 로고
    • Bulk and surface electronic structure of hexagonal wc
    • Mattheiss, L. F.; Hamann, D. R. Bulk and Surface Electronic Structure of Hexagonal WC. Phys. Rev. B 1984, 30, 1731-1738.
    • (1984) Phys. Rev. B , vol.30 , pp. 1731-1738
    • Mattheiss, L.F.1    Hamann, D.R.2
  • 32
    • 78650708484 scopus 로고    scopus 로고
    • Theoretical study on the electronic properties and stabilities of low-index surfaces of wc polymorphs
    • Li, Y.; Gao, Y.; Xiao, B.; Min, T.; Fan, Z.; Ma, S.; Yi, D. Theoretical Study on the Electronic Properties and Stabilities of Low-Index Surfaces of WC Polymorphs. Comput. Mater. Sci. 2011, 50, 939-948.
    • (2011) Comput. Mater. Sci. , vol.50 , pp. 939-948
    • Li, Y.1    Gao, Y.2    Xiao, B.3    Min, T.4    Fan, Z.5    Ma, S.6    Yi, D.7
  • 33
    • 80053295206 scopus 로고    scopus 로고
    • Monolayer platinum supported on tungsten carbides as low-cost electrocatalysts: Opportunities and limitations
    • Esposito, D. V.; Chen, J. G. Monolayer Platinum Supported on Tungsten Carbides as Low-Cost Electrocatalysts: Opportunities and Limitations. Energy Environ. Sci. 2011, 4, 3900-3912.
    • (2011) Energy Environ. Sci. , vol.4 , pp. 3900-3912
    • Esposito, D.V.1    Chen, J.G.2
  • 34
    • 77956938626 scopus 로고    scopus 로고
    • Comparison of bond scission sequence of methanol on tungsten monocarbide and pt-modified tungsten monocarbide
    • Stottlemyer, A. L.; Liu, P.; Chen, J. G. Comparison of Bond Scission Sequence of Methanol on Tungsten Monocarbide and Pt-Modified Tungsten Monocarbide. J. Chem. Phys. 2010, 133, 104702.
    • (2010) J. Chem. Phys. , vol.133 , pp. 104702
    • Stottlemyer, A.L.1    Liu, P.2    Chen, J.G.3
  • 35
    • 84863308492 scopus 로고    scopus 로고
    • Adsorption, dissociation, and hydrogenation of co2 on wc(0001) and wc-co alloy surfaces investigated with theoretical calculations
    • Wu, S. Y.; Ho, J. J. Adsorption, Dissociation, and Hydrogenation of CO2 on WC(0001) and WC-Co Alloy Surfaces Investigated with Theoretical Calculations. J. Phys. Chem. C 2012, 116, 13202-13209.
    • (2012) J. Phys. Chem. C , vol.116 , pp. 13202-13209
    • Wu, S.Y.1    Ho, J.J.2
  • 36
    • 84875739256 scopus 로고    scopus 로고
    • Dft study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction
    • Vasic, D. D.; Pasti, I. A.; Mentus, S. V. DFT Study of Platinum and Palladium Overlayers on Tungsten Carbide: Structure and Electrocatalytic Activity toward Hydrogen Oxidation/Evolution Reaction. Int. J. Hydrogen Energy 2013, 38, 5009-5018.
    • (2013) Int. J. Hydrogen Energy , vol.38 , pp. 5009-5018
    • Vasic, D.D.1    Pasti, I.A.2    Mentus, S.V.3
  • 37
    • 84860753711 scopus 로고    scopus 로고
    • Pd-modified tungsten carbide for methanol electro-oxidation: From surface science studies to electrochemical evaluation
    • Mellinger, Z. J.; Kelly, T. G.; Chen, J. G. Pd-Modified Tungsten Carbide for Methanol Electro-Oxidation: From Surface Science Studies to Electrochemical Evaluation. ACS Catal. 2012, 2, 751-758.
    • (2012) ACS Catal. , vol.2 , pp. 751-758
    • Mellinger, Z.J.1    Kelly, T.G.2    Chen, J.G.3
  • 38
    • 84858141976 scopus 로고    scopus 로고
    • Comparison of reaction pathways of ethylene glycol, acetaldehyde, and acetic acid on tungsten carbide and ni-modified tungsten carbide surfaces
    • Yu, W.; Mellinger, Z. J.; Barteau, M. A.; Chen, J. G. Comparison of Reaction Pathways of Ethylene Glycol, Acetaldehyde, and Acetic Acid on Tungsten Carbide and Ni-Modified Tungsten Carbide Surfaces. J. Phys. Chem. C 2012, 116, 5720-5729.
    • (2012) J. Phys. Chem. C , vol.116 , pp. 5720-5729
    • Yu, W.1    Mellinger, Z.J.2    Barteau, M.A.3    Chen, J.G.4
  • 39
    • 77955425865 scopus 로고    scopus 로고
    • A computational study of h2 dissociation and co adsorption on the ptml/wc(0001) surface
    • Ma, C.; Liu, T.; Chen, L. A Computational Study of H2 Dissociation and CO Adsorption on the Ptml/WC(0001) Surface. Appl. Surf. Sci. 2010, 256, 7400-7405.
    • (2010) Appl. Surf. Sci. , vol.256 , pp. 7400-7405
    • Ma, C.1    Liu, T.2    Chen, L.3
  • 40
    • 33846070106 scopus 로고    scopus 로고
    • Interactions of h with tungsten carbide surfaces: An ab initio study
    • Marinelli, F.; Jelea, A.; Allouche, A. Interactions of H with Tungsten Carbide Surfaces: An Ab Initio Study. Surf. Sci. 2007, 601, 578-587.
    • (2007) Surf. Sci. , vol.601 , pp. 578-587
    • Marinelli, F.1    Jelea, A.2    Allouche, A.3
  • 41
    • 84862783974 scopus 로고    scopus 로고
    • First-principles study of boron, carbon and nitrogen adsorption on wc(100) surface
    • Bi, K.; Liu, J.; Dai, Q. First-Principles Study of Boron, Carbon and Nitrogen Adsorption on WC(100) Surface. Appl. Surf. Sci. 2012, 258, 4581-4587.
    • (2012) Appl. Surf. Sci. , vol.258 , pp. 4581-4587
    • Bi, K.1    Liu, J.2    Dai, Q.3
  • 42
    • 79251597095 scopus 로고    scopus 로고
    • Cobalt layers crystallized on the wc(100) surface: Spin-polarized ab initio study
    • Zavodinsky, V. G. Cobalt Layers Crystallized on the WC(100) Surface: Spin-Polarized Ab Initio Study. Int. J. Refract. Met. Hard Mater. 2011, 29, 184-187.
    • (2011) Int. J. Refract. Met. Hard Mater. , vol.29 , pp. 184-187
    • Zavodinsky, V.G.1
  • 43
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864B871.
    • (1964) Phys. Rev. , vol.136 , pp. B864B871
    • Hohenberg, P.1    Kohn, W.2
  • 44
    • 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
  • 46
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Phys. Rev. B 1990, 41, 7892-7895.
    • (1990) Phys. Rev. B , vol.41 , pp. 7892-7895
    • Vanderbilt, D.1
  • 47
    • 0141948963 scopus 로고
    • A technique for relativistic spin-polarised calculations
    • Koelling, D. D.; Harmon, B. N. A Technique for Relativistic Spin-Polarised Calculations. J. Phys. C: Solid State Phys. 1977, 10, 3107-3114.
    • (1977) J. Phys. C: Solid State Phys. , vol.10 , pp. 3107-3114
    • Koelling, D.D.1    Harmon, B.N.2
  • 48
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J.; 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.1    Burke, K.2    Ernzerhof, M.3
  • 49
    • 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
  • 50
    • 0001485073 scopus 로고    scopus 로고
    • Relaxation of crystals with the quasi-newton method
    • Pfrommer, B. G.; Cöté, M.; Louie, S. G.; Cohen, M. L. Relaxation of Crystals with the Quasi-Newton Method. J. Comput. Phys. 1997, 131, 233-240.
    • (1997) J. Comput. Phys. , vol.131 , pp. 233-240
    • Pfrommer, B.G.1    Cote, M.2    Louie, S.G.3    Cohen, M.L.4
  • 51
    • 0001149392 scopus 로고
    • The synchronous-transit method for determining reaction pathways and locating molecular transition states
    • Halgren, T. A.; Lipscomb, W. N. The Synchronous-Transit Method for Determining Reaction Pathways and Locating Molecular Transition States. Chem. Phys. Lett. 1977, 49, 225-232.
    • (1977) Chem. Phys. Lett. , vol.49 , pp. 225-232
    • Halgren, T.A.1    Lipscomb, W.N.2
  • 53
    • 84985599099 scopus 로고
    • Reaction paths on multidimensional energy hypersurfaces
    • Mueller, K. Reaction Paths on Multidimensional Energy Hypersurfaces. Angew. Chem., Int. Ed. Engl. 1980, 19, 1-12.
    • (1980) Angew. Chem., Int. Ed. Engl. , vol.19 , pp. 1-12
    • Mueller, K.1
  • 54
    • 43249121626 scopus 로고    scopus 로고
    • About one stable and three metastable eutectic microconstituents in the fe-wc system
    • Antoni-Zdziobek, A.; Shen, J. Y.; Durand-Charre, M. About One Stable and Three Metastable Eutectic Microconstituents in the Fe-WC System. Int. J. Refract. Met. Hard Mater. 2008, 26, 372-382.
    • (2008) Int. J. Refract. Met. Hard Mater. , vol.26 , pp. 372-382
    • Antoni-Zdziobek, A.1    Shen, J.Y.2    Durand-Charre, M.3
  • 55
    • 0347159716 scopus 로고
    • The superconductivity of the monocarbides of tungsten and molybdenum
    • Willens, R. H.; Buehler, E. The Superconductivity of the Monocarbides of Tungsten and Molybdenum. Appl. Phys. Lett. 1965, 7, 25-26.
    • (1965) Appl. Phys. Lett. , vol.7 , pp. 25-26
    • Willens, R.H.1    Buehler, E.2
  • 57
    • 0007037036 scopus 로고    scopus 로고
    • Consistent methodology for calculating surface and interface energies
    • Rapcewicz, K.; Chen, B.; Yakobson, B.; Bernholc, J. Consistent Methodology for Calculating Surface and Interface Energies. Phys. Rev. B 1998, 57, 7281-7291.
    • (1998) Phys. Rev. B , vol.57 , pp. 7281-7291
    • Rapcewicz, K.1    Chen, B.2    Yakobson, B.3    Bernholc, J.4
  • 58
    • 14844354439 scopus 로고    scopus 로고
    • Stoichiometry and adhesion of nb/ al2o3
    • Zhang, W.; Smith, J. R. Stoichiometry and Adhesion of Nb/ Al2O3. Phys. Rev. B 2000, 61, 16883-16889.
    • (2000) Phys. Rev. B , vol.61 , pp. 16883-16889
    • Zhang, W.1    Smith, J.R.2
  • 59
    • 0037138527 scopus 로고    scopus 로고
    • Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/wc
    • Siegel, D. J.; Hector, L. G., Jr.; Adams, J. B. Adhesion, Stability, and Bonding at Metal/Metal-Carbide Interfaces: Al/WC. Surf. Sci. 2002, 498, 321-336.
    • (2002) Surf. Sci. , vol.498 , pp. 321-336
    • Siegel, D.J.1    Hector, L.G.2    Adams, J.B.3
  • 61
    • 57849146695 scopus 로고    scopus 로고
    • Modeling Bulk and Surface Pt Using the Gaussian and Plane Wavé Density Functional Theory Formalism: Validation and Comparison to K-Point Plane Wave Calculations
    • Santarossa, G.; Vargas, A.; Iannuzzi, M.; Pignedoli, C. A.; Passerone, D.; Baiker, A. Modeling Bulk and Surface Pt Using the Gaussian and Plane Wavé Density Functional Theory Formalism: Validation and Comparison to K-Point Plane Wave Calculations. J. Chem. Phys. 2008, 129, 234703-1-234703-12.
    • (2008) J. Chem. Phys. , vol.129 , pp. 2347031-23470312
    • Santarossa, G.1    Vargas, A.2    Iannuzzi, M.3    Pignedoli, C.A.4    Passerone, D.5    Baiker, A.6
  • 62
    • 33645508964 scopus 로고    scopus 로고
    • Theoretical surface science and catalysiscalculations and concepts
    • Hammer, B.; Nørskov, J. K. Theoretical Surface Science and CatalysisCalculations and Concepts. Adv. Catal. 2000, 45, 71-129.
    • (2000) Adv. Catal. , vol.45 , pp. 71-129
    • Hammer, B.1    Nørskov, J.K.2
  • 63
    • 48149103048 scopus 로고    scopus 로고
    • Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces
    • Nilekar, A. U.; Mavrikakis, M. Improved Oxygen Reduction Reactivity of Platinum Monolayers on Transition Metal Surfaces. Surf. Sci. 2008, 602, L89-L94.
    • (2008) Surf. Sci. , vol.602 , pp. L89-L94
    • Nilekar, A.U.1    Mavrikakis, M.2
  • 64
    • 1842738444 scopus 로고    scopus 로고
    • Adsorption and dissociation of o2 on ptco and ptfe alloys
    • Xu, Y.; Ruban, A. V.; Mavrikakis, M. Adsorption and Dissociation of O2 on PtCo and PtFe Alloys. J. Am. Chem. Soc. 2004, 126, 4717-4725.
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 4717-4725
    • Xu, Y.1    Ruban, A.V.2    Mavrikakis, M.3
  • 65
    • 11544320930 scopus 로고    scopus 로고
    • Effect of strain on the reactivity of metal surfaces
    • Mavrikakis, M.; Hammer, B.; Nørskov, J. K. Effect of Strain on the Reactivity of Metal Surfaces. Phys. Rev. Lett. 1998, 81, 2819-2822.
    • (1998) Phys. Rev. Lett. , vol.81 , pp. 2819-2822
    • Mavrikakis, M.1    Hammer, B.2    Nørskov, J.K.3
  • 66
    • 46049111001 scopus 로고    scopus 로고
    • Electrocatalytic properties of ptbi and ptpb intermetallic line compounds via dft: Co and h adsorption
    • Wang, L. L.; Johnson, D. D. Electrocatalytic Properties of PtBi and PtPb Intermetallic Line Compounds Via DFT: Co and H Adsorption. J. Phys. Chem. C 2008, 112, 8266-8275.
    • (2008) J. Phys. Chem. C , vol.112 , pp. 8266-8275
    • Wang, L.L.1    Johnson, D.D.2
  • 67
    • 33846596556 scopus 로고    scopus 로고
    • Improved oxygen reduction activity on pt3ni(111) via increased surface site availability
    • Stamenkovic, V. R.; Fowler, B.; Mun, B. S.; Wang, G.; Ross, P. N.; Lucas, C. A.; Markovic, N. M. Improved Oxygen Reduction Activity on Pt3Ni(111) Via Increased Surface Site Availability. Science 2007, 315, 493-497.
    • (2007) Science , vol.315 , pp. 493-497
    • Stamenkovic, V.R.1    Fowler, B.2    Mun, B.S.3    Wang, G.4    Ross, P.N.5    Lucas, C.A.6    Markovic, N.M.7
  • 68
    • 33745651870 scopus 로고    scopus 로고
    • Kinetics of electrochemical o2 reduction on pt
    • Zhdanov, V. P.; Kasemo, B. Kinetics of Electrochemical O2 Reduction on Pt. Electrochem. Commun. 2006, 8, 1132-1136.
    • (2006) Electrochem. Commun. , vol.8 , pp. 1132-1136
    • Zhdanov, V.P.1    Kasemo, B.2
  • 70
    • 0344599225 scopus 로고    scopus 로고
    • Molecular precursors in the dissociative adsorption of o2 on pt(111)
    • Eichler, A.; Hafner, J. Molecular Precursors in the Dissociative Adsorption of O2 on Pt(111). Phys. Rev. Lett. 1997, 79, 4481-4484.
    • (1997) Phys. Rev. Lett. , vol.79 , pp. 4481-4484
    • Eichler, A.1    Hafner, J.2
  • 71
    • 0000844882 scopus 로고
    • An eels and tds study of molecular oxygen desorption and decomposition on pt(111)
    • Avery, N. R. An EELS and TDS Study of Molecular Oxygen Desorption and Decomposition on Pt(111). Chem. Phys. Lett. 1983, 96, 371-373.
    • (1983) Chem. Phys. Lett. , vol.96 , pp. 371-373
    • Avery, N.R.1
  • 72
    • 0000500592 scopus 로고
    • Overtones and multiphonon processes in vibration spectra of adsorbed molecules
    • Lehwald, S.; Ibach, H.; Steininger, H. Overtones and Multiphonon Processes in Vibration Spectra of Adsorbed Molecules. Surf. Sci. 1982, 117, 342-351.
    • (1982) Surf. Sci. , vol.117 , pp. 342-351
    • Lehwald, S.1    Ibach, H.2    Steininger, H.3
  • 75
    • 84875698558 scopus 로고    scopus 로고
    • Comparison of reaction energetics for oxygen reduction reactions on pt(100), pt(111), pt/ni(100), and pt/ni(111) surfaces: A first-principles study
    • Duan, Z.; Wang, G. Comparison of Reaction Energetics for Oxygen Reduction Reactions on Pt(100), Pt(111), Pt/Ni(100), and Pt/Ni(111) Surfaces: A First-Principles Study. J. Phys. Chem. C 2013, 117, 6284-6292.
    • (2013) J. Phys. Chem. C , vol.117 , pp. 6284-6292
    • Duan, Z.1    Wang, G.2
  • 76
    • 0000152971 scopus 로고
    • Interaction of O2 with Pt(100): II. Kinetics and Energetics
    • Norton, P. R.; Griffiths, K.; Bindner, P. E. Interaction of O2 with Pt(100): II. Kinetics and Energetics. Surf. Sci. 1984, 138, 125-147.
    • (1984) Surf. Sci. , vol.138 , pp. 125-147
    • Norton, P.R.1    Griffiths, K.2    Bindner, P.E.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.