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Volumn 118, Issue 22, 2014, Pages 11711-11722

Carbon monoxide adsorption coverage study on platinum and ruthenium surfaces

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATES; PLATINUM; RUTHENIUM;

EID: 84901981514     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp501709q     Document Type: Article
Times cited : (34)

References (78)
  • 3
    • 33947485056 scopus 로고
    • Molecular Orbital View of Chemisorbed Carbon Monoxide
    • Blyholder, G. Molecular Orbital View of Chemisorbed Carbon Monoxide J. Phys. Chem. 1964, 68, 2772-2777
    • (1964) J. Phys. Chem. , vol.68 , pp. 2772-2777
    • Blyholder, G.1
  • 4
    • 33845379498 scopus 로고
    • How Carbon Monoxide Bonds to Metal Surfaces
    • Sung, S. S.; Hoffmann, R. How Carbon Monoxide Bonds to Metal Surfaces J. Am. Chem. Soc. 1985, 107, 578-584
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 578-584
    • Sung, S.S.1    Hoffmann, R.2
  • 5
    • 0026946057 scopus 로고
    • Contribution of metal sp electrons to the chemisorption of CO: Theoretical studies of CO on Li, Na, and Cu
    • DOI 10.1016/0039-6028(92)90678-Y
    • Bagus, P. S.; Pacchioni, G. The Contribution of Metal sp Electrons to the Chemisorption of CO: Theoretical Studies of CO on Li, Na, and Cu Surf. Sci. 1992, 278, 427-436 (Pubitemid 23621082)
    • (1992) Surface Science , vol.278 , Issue.3 , pp. 427-436
    • Bagus Paul, S.1    Pacchioni Gianfranco2
  • 6
    • 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
  • 12
    • 4444298162 scopus 로고    scopus 로고
    • Chemical Bonding on Surfaces Probed by X-ray Emission Spectroscopy and Density Functional Theory
    • Nilsson, A.; Pettersson, L. G. M. Chemical Bonding on Surfaces Probed by X-ray Emission Spectroscopy and Density Functional Theory Surf. Sci. Rep. 2004, 55, 49-167
    • (2004) Surf. Sci. Rep. , vol.55 , pp. 49-167
    • Nilsson, A.1    Pettersson, L.G.M.2
  • 13
    • 4644301517 scopus 로고    scopus 로고
    • Significance of Single-Electron Energies for the Description of CO on Pt(111)
    • Kresse, G.; Gil, A.; Sautet, P. Significance of Single-Electron Energies for the Description of CO on Pt(111) Phys. Rev. B 2003, 68, 073401-073404
    • (2003) Phys. Rev. B , vol.68 , pp. 073401-073404
    • Kresse, G.1    Gil, A.2    Sautet, P.3
  • 15
    • 0000256664 scopus 로고
    • Bimetallic Carbon Supported Anodes for the Direct Methanol-Air Fuel Cell
    • Hamnet, A.; Kennedy, B. Bimetallic Carbon Supported Anodes for the Direct Methanol-Air Fuel Cell J. Electrochim. Acta 1988, 33, 1613-1618
    • (1988) J. Electrochim. Acta , vol.33 , pp. 1613-1618
    • Hamnet, A.1    Kennedy, B.2
  • 16
    • 0000174953 scopus 로고
    • Supported Platinum/Ruthenium, Platinum/Tin and Platinum/Ruthenium/Tin Catalysts for the Direct Methanol Fuel Cell Anode
    • Troughton, G. L.; Hamnett, A. Supported Platinum/Ruthenium, Platinum/Tin and Platinum/Ruthenium/Tin Catalysts for the Direct Methanol Fuel Cell Anode Bull. Electrochem. 1991, 7, 488-492
    • (1991) Bull. Electrochem. , vol.7 , pp. 488-492
    • Troughton, G.L.1    Hamnett, A.2
  • 17
    • 15344339261 scopus 로고
    • Methanol Electrooxidation on Well-Characterized Platinum-Ruthenium Bulk Alloys
    • Gasteiger, H. A.; Markovic, N.; Ross, P. N.; Cairns, E. J. Methanol Electrooxidation on Well-Characterized Platinum-Ruthenium Bulk Alloys J. Phys. Chem. 1993, 97, 12020-12029
    • (1993) J. Phys. Chem. , vol.97 , pp. 12020-12029
    • Gasteiger, H.A.1    Markovic, N.2    Ross, P.N.3    Cairns, E.J.4
  • 18
    • 0000533005 scopus 로고
    • A Voltammetric Identification of the Surface Redox Couple Effective in Methanol Oxidation on a Ruthenium-Covered Platinum (110) Electrode
    • Herrero, E.; Franaszczuk, K.; Wieckowski, A. A Voltammetric Identification of the Surface Redox Couple Effective in Methanol Oxidation on a Ruthenium-Covered Platinum (110) Electrode J. Electroanal. Chem. 1993, 361, 269-273
    • (1993) J. Electroanal. Chem. , vol.361 , pp. 269-273
    • Herrero, E.1    Franaszczuk, K.2    Wieckowski, A.3
  • 19
    • 0000563010 scopus 로고
    • Study of the Electrocatalytic Influence of Pt/Ru and Ru on the Oxidation of Residues of Small Organic Molecules
    • Krausa, M.; Vielstich, W. Study of the Electrocatalytic Influence of Pt/Ru and Ru on the Oxidation of Residues of Small Organic Molecules J. Electroanal. Chem. 1994, 379, 307-314
    • (1994) J. Electroanal. Chem. , vol.379 , pp. 307-314
    • Krausa, M.1    Vielstich, W.2
  • 20
    • 0029640425 scopus 로고
    • H2 and CO Electrooxidation on Well-Characterized Pt, Ru, and Pt-Ru. 2. Rotating Disk Electrode Studies of CO/H2 Mixtures at 62° C
    • Gasteiger, H. A.; Markovic, N.; Ross, P. N. H2 and CO Electrooxidation on Well-Characterized Pt, Ru, and Pt-Ru. 2. Rotating Disk Electrode Studies of CO/H2 Mixtures at 62° C J. Phys. Chem. 1995, 99, 16757-16767
    • (1995) J. Phys. Chem. , vol.99 , pp. 16757-16767
    • Gasteiger, H.A.1    Markovic, N.2    Ross, P.N.3
  • 21
    • 0000249098 scopus 로고    scopus 로고
    • Technological Advances and Further Requirements
    • Hogarth, M. P.; Hards, G. A. Technological Advances and Further Requirements Platinum Met. Rev. 1996, 40, 150-159
    • (1996) Platinum Met. Rev. , vol.40 , pp. 150-159
    • Hogarth, M.P.1    Hards, G.A.2
  • 22
    • 0030197881 scopus 로고    scopus 로고
    • Measurement of the Ru surface content of electrocodeposited PtRu electrodes with the electrochemical quartz crystal microbalance: Implications for methanol and CO electrooxidation
    • Frelink, T.; Visscher, W.; van Veen, J. A. R. Measurement of the Ru Surface Content of Electrocodeposited PtRu Electrodes with the Electrochemical Quartz Crystal Microbalance: Implications for Methanol and CO Electrooxidation Langmuir 1996, 12, 3702-3708 (Pubitemid 126608428)
    • (1996) Langmuir , vol.12 , Issue.15 , pp. 3702-3708
    • Frelink, T.1    Visscher, W.2    Van Veen, J.A.R.3
  • 24
    • 0031247410 scopus 로고    scopus 로고
    • Ultrathin films of ruthenium on low index platinum single crystal surfaces: An electrochemical study
    • Chrzanowski, W.; Wieckowski, A. Ultrathin Films of Ruthenium on Low Index Platinum Single Crystal Surfaces: An Electrochemical Study Langmuir 1997, 13, 5974-5978 (Pubitemid 127661947)
    • (1997) Langmuir , vol.13 , Issue.22 , pp. 5974-5978
    • Chrzanowski, W.1    Wieckowski, A.2
  • 25
    • 0542373645 scopus 로고    scopus 로고
    • Enhancement in methanol oxidation by spontaneously deposited ruthenium on low-index platinum electrodes
    • Chrzanowski, W.; Kim, H.; Wieckowski, A. Enhancement in Methanol Oxidation by Spontaneously Deposited Ruthenium on Low-Index Platinum Electrodes Catal. Lett. 1998, 50, 69-75 (Pubitemid 128482701)
    • (1998) Catalysis Letters , vol.50 , Issue.3-4 , pp. 69-75
    • Chrzanowski, W.1    Kim, H.2    Wieckowski, A.3
  • 27
    • 0032510984 scopus 로고    scopus 로고
    • Combinatorial electrochemistry: A highly parallel, optical screening method for discovery of better electrocatalysts
    • DOI 10.1126/science.280.5370.1735
    • Reddington, E.; Sapienza, A.; Gurau, B.; Viswanathan, R.; Sarangapani, S.; Smotkin, E. S.; Mallouk, T. E. Combinatorial Electrochemistry: A Highly Parallel, Optical Screening Method for Discovery of Better Electrocatalysts Science 1998, 280, 1735-1737 (Pubitemid 28283493)
    • (1998) Science , vol.280 , Issue.5370 , pp. 1735-1737
    • Reddington, E.1    Sapienza, A.2    Gurau, B.3    Viswanathan, R.4    Sarangapani, S.5    Smotkin, E.S.6    Mallouk, T.E.7
  • 28
    • 0030168391 scopus 로고    scopus 로고
    • Systematic theoretical study of alloys of platinum for enhanced methanol fuel cell performance
    • Anderson, A. B.; Grantscharova, E.; Seong, S. Systematic Theoretical Study of Alloys of Platinum for Enhanced Methanol Fuel Cell Performance J. Electrochem. Soc. 1996, 143, 2075-2082 (Pubitemid 126562177)
    • (1996) Journal of the Electrochemical Society , vol.143 , Issue.6 , pp. 2075-2082
    • Anderson, A.B.1    Grantscharova, E.2    Seong, S.3
  • 29
    • 0001510272 scopus 로고
    • Infrared Spectrum of Carbon Monoxide on a Platinum Electrode in Acidic Solution
    • Russell, J. W.; Overend, J.; Scanlon, K.; Severson, M.; Bewick, A. Infrared Spectrum of Carbon Monoxide on a Platinum Electrode in Acidic Solution J. Phys. Chem. 1982, 86 (16) 3066-3068
    • (1982) J. Phys. Chem. , vol.86 , Issue.16 , pp. 3066-3068
    • Russell, J.W.1    Overend, J.2    Scanlon, K.3    Severson, M.4    Bewick, A.5
  • 30
    • 36449000081 scopus 로고
    • Site-Dependent Vibrational Coupling of CO Adsorbates on Well-Defined Step and Terrace Sites of Monocrystalline Platinum: Mixed-Isotope Studies at Pt(335) and Pt(111) in the Aqueous Electrochemical Environment
    • Kim, C. S.; Tornquist, W. J.; Korzeniewski, C. Site-Dependent Vibrational Coupling of CO Adsorbates on Well-Defined Step and Terrace Sites of Monocrystalline Platinum: Mixed-Isotope Studies at Pt(335) and Pt(111) in the Aqueous Electrochemical Environment J. Chem. Phys. 1994, 101, 9113-9115
    • (1994) J. Chem. Phys. , vol.101 , pp. 9113-9115
    • Kim, C.S.1    Tornquist, W.J.2    Korzeniewski, C.3
  • 31
    • 0000171945 scopus 로고    scopus 로고
    • Vibrational Coupling as a Probe of Adsorption at Different Structural Sites on a Stepped Single-Crystal Electrode
    • Kim, C. S.; Korzeniewski, C. Vibrational Coupling as a Probe of Adsorption at Different Structural Sites on a Stepped Single-Crystal Electrode Anal. Chem. 1997, 69 (13) 2349-2353
    • (1997) Anal. Chem. , vol.69 , Issue.13 , pp. 2349-2353
    • Kim, C.S.1    Korzeniewski, C.2
  • 32
    • 20644466848 scopus 로고    scopus 로고
    • Catalysis of CO electrooxidation at Pt, Ru, and PtRu alloy. An in situ FTIR study
    • Lin, W. F.; Iwasita, T.; Vielstich, W. Catalysis of CO Electrooxidation at Pt, Ru, and PtRu Alloy. An in Situ FTIR Study J. Phys. Chem. B 1999, 103 (16) 3250-3257 (Pubitemid 129702460)
    • (1999) Journal of Physical Chemistry B , vol.103 , Issue.16 , pp. 3250-3257
    • Lin, W.F.1    Iwasita, T.2    Vielstich, W.3
  • 33
    • 0034690110 scopus 로고    scopus 로고
    • Potential-Dependent Infrared Absorption Spectroscopy of Adsorbed CO and X-ray Photoelectron Spectroscopy of Arc-Melted Single-Phase Pt, PtRu, PtOs, PtRuOs, and Ru Electrodes
    • Liu, R.; Iddir, H.; Fan, Q.; Hou, G.; Bo, A.; Ley, K. L.; Smotkin, E. S.; Sung, Y. E.; Kim, H.; Thomas, S.; Wieckowski, A. Potential-Dependent Infrared Absorption Spectroscopy of Adsorbed CO and X-ray Photoelectron Spectroscopy of Arc-Melted Single-Phase Pt, PtRu, PtOs, PtRuOs, and Ru Electrodes J. Phys. Chem. B 2000, 104, 3518-3531
    • (2000) J. Phys. Chem. B , vol.104 , pp. 3518-3531
    • Liu, R.1    Iddir, H.2    Fan, Q.3    Hou, G.4    Bo, A.5    Ley, K.L.6    Smotkin, E.S.7    Sung, Y.E.8    Kim, H.9    Thomas, S.10    Wieckowski, A.11
  • 34
    • 0034622708 scopus 로고    scopus 로고
    • Field-Dependent Chemisorption of Carbon Monoxide and Nitric Oxide on Platinum-Group (111) Surfaces: Quantum Chemical Calculations Compared with Infrared Spectroscopy at Electrochemical and Vacuum-Based Interfaces
    • Koper, M. T. M.; van Santen, R. A.; Wasileski, S. A.; Weaver, M. J. Field-Dependent Chemisorption of Carbon Monoxide and Nitric Oxide on Platinum-Group (111) Surfaces: Quantum Chemical Calculations Compared with Infrared Spectroscopy at Electrochemical and Vacuum-Based Interfaces J. Chem. Phys. 2000, 113 (10) 4392-4407
    • (2000) J. Chem. Phys. , vol.113 , Issue.10 , pp. 4392-4407
    • Koper, M.T.M.1    Van Santen, R.A.2    Wasileski, S.A.3    Weaver, M.J.4
  • 35
    • 0036644767 scopus 로고    scopus 로고
    • ads reaction on a series of Pt-M mixed metal clusters: A relativistic density-functional study
    • DOI 10.1016/S0039-6028(02)01697-7, PII S0039602802016977
    • Ishikawa, Y.; Liao, M. S.; Cabrera, C. R. Energetics of H2O Dissociation and COads+OHads Reaction on a Series of Pt-M Mixed Metal Clusters. A Relativistic Density-Functional Study Surf. Sci. 2002, 513, 98-110 (Pubitemid 34704446)
    • (2002) Surface Science , vol.513 , Issue.1 , pp. 98-110
    • Ishikawa, Y.1    Liao, M.-S.2    Cabrera, C.R.3
  • 36
    • 13444273495 scopus 로고    scopus 로고
    • A Band Dispersion Mechanism for Pt Alloy Compositional Tuning of Linear Bound CO Stretching Frequencies
    • Dimakis, N.; Iddir, H.; Diaz-Morales, R. R.; Liu, R.; Bunker, G.; Chung, E. H.; Smotkin, E. S. A Band Dispersion Mechanism for Pt Alloy Compositional Tuning of Linear Bound CO Stretching Frequencies J. Phys. Chem. B 2005, 109, 1839-1848
    • (2005) J. Phys. Chem. B , vol.109 , pp. 1839-1848
    • Dimakis, N.1    Iddir, H.2    Diaz-Morales, R.R.3    Liu, R.4    Bunker, G.5    Chung, E.H.6    Smotkin, E.S.7
  • 37
    • 70449602387 scopus 로고    scopus 로고
    • Attraction-Repulsion Mechanism for Carbon Monoxide Adsorption on Platinum and Platinum-Ruthenium Alloys
    • Dimakis, N.; Cowan, M.; Hanson, G.; Smotkin, E. Attraction-Repulsion Mechanism for Carbon Monoxide Adsorption on Platinum and Platinum-Ruthenium Alloys J. Phys. Chem. C 2009, 113 (43) 18730-18739
    • (2009) J. Phys. Chem. C , vol.113 , Issue.43 , pp. 18730-18739
    • Dimakis, N.1    Cowan, M.2    Hanson, G.3    Smotkin, E.4
  • 38
    • 84867490478 scopus 로고    scopus 로고
    • A Density Functional Theory Study on Carbon Monoxide Adsorption on Platinum-Osmium and Platinum-Ruthenium-Osmium Alloys
    • Dimakis, N.; Mion, T.; Smotkin, E. S. A Density Functional Theory Study on Carbon Monoxide Adsorption on Platinum-Osmium and Platinum-Ruthenium-Osmium Alloys J. Phys. Chem. C 2012, 116 (40) 21447-21458
    • (2012) J. Phys. Chem. C , vol.116 , Issue.40 , pp. 21447-21458
    • Dimakis, N.1    Mion, T.2    Smotkin, E.S.3
  • 39
    • 84877728948 scopus 로고    scopus 로고
    • Carbon Monoxide Adsorption on Platinum-Osmium and Platinum-Ruthenium- Osmium Mixed Nanoparticles
    • Dimakis, N.; Navarro, N. E.; Smotkin, E. S. Carbon Monoxide Adsorption on Platinum-Osmium and Platinum-Ruthenium-Osmium Mixed Nanoparticles J. Chem. Phys. 2013, 138, 174704-174715
    • (2013) J. Chem. Phys. , vol.138 , pp. 174704-174715
    • Dimakis, N.1    Navarro, N.E.2    Smotkin, E.S.3
  • 40
    • 3342922611 scopus 로고    scopus 로고
    • CO chemisorption at metal surfaces and overlayers
    • Hammer, B.; Morikawa, Y.; Norskov, 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
  • 41
    • 0031118864 scopus 로고    scopus 로고
    • On the bonding mechanism of CO to Pt (111) and its effect on the vibrational frequency of chemisorbed CO
    • PII S0039602896015956
    • Illas, F.; Zurita, S.; Márquez, A. M.; Rubio, J. On the Bonding Mechanism of CO to Pt(111) and Its Effect on the Vibrational Frequency of Chemisorbed CO Surf. Sci. 1997, 376, 279-296 (Pubitemid 127367572)
    • (1997) Surface Science , vol.376 , Issue.1-3 , pp. 279-296
    • Illas, F.1    Zurita, S.2    Marquez, A.M.3    Rubio, J.4
  • 42
    • 0001481867 scopus 로고
    • Chemical Effects on Vibrational Properties of Adsorbed Molecules on Metal Surfaces: Coverage Dependence
    • Ueba, H. Chemical Effects on Vibrational Properties of Adsorbed Molecules on Metal Surfaces: Coverage Dependence Surf. Sci. 1987, 188, 421-455
    • (1987) Surf. Sci. , vol.188 , pp. 421-455
    • Ueba, H.1
  • 43
    • 0001623112 scopus 로고
    • Coverage- and Potential-Dependent Binding Geometries of Carbon Monoxide at Ordered Low-Index Platinum- and Rhodium-Aqueous Interfaces: Comparisons with Adsorption in Corresponding Metal-Vacuum Environments
    • Chung-Chang, S.; Weaver, M. Coverage- and Potential-Dependent Binding Geometries of Carbon Monoxide at Ordered Low-Index Platinum- and Rhodium-Aqueous Interfaces: Comparisons with Adsorption in Corresponding Metal-Vacuum Environments Surf. Sci. 1990, 238, 142-162
    • (1990) Surf. Sci. , vol.238 , pp. 142-162
    • Chung-Chang, S.1    Weaver, M.2
  • 44
    • 0033537783 scopus 로고    scopus 로고
    • Dependence of Stretching Frequency on Surface Coverage and Adsorbate-Adsorbate Interactions: A Density-Functional Theory Approach of CO on Pd (111)
    • Loffreda, D.; Simon, D.; Sautet, P. Dependence of Stretching Frequency on Surface Coverage and Adsorbate-Adsorbate Interactions: A Density-Functional Theory Approach of CO on Pd (111) Surf. Sci. 1999, 425, 68-80
    • (1999) Surf. Sci. , vol.425 , pp. 68-80
    • Loffreda, D.1    Simon, D.2    Sautet, P.3
  • 45
    • 0001100646 scopus 로고    scopus 로고
    • Adsorption of Carbon Monoxide on Pt{100} Surfaces: Dependence of the CO Stretching Vibrational Frequency on Surface Coverage
    • Curulla, D.; Clotet, A.; Ricart, J. M. Adsorption of Carbon Monoxide on Pt{100} Surfaces: Dependence of the CO Stretching Vibrational Frequency on Surface Coverage Surf. Sci. 2000, 460, 101-111
    • (2000) Surf. Sci. , vol.460 , pp. 101-111
    • Curulla, D.1    Clotet, A.2    Ricart, J.M.3
  • 46
    • 0141535302 scopus 로고    scopus 로고
    • CO Adsorption on the CO-Precovered Pt(111) Surface Characterized by Density-Functional Theory
    • Steckel, J. A.; Eichler, A.; Hafner, J. CO Adsorption on the CO-Precovered Pt(111) Surface Characterized by Density-Functional Theory Phys. Rev. B 2003, 68, 085416-9
    • (2003) Phys. Rev. B , vol.68 , pp. 085416-085419
    • Steckel, J.A.1    Eichler, A.2    Hafner, J.3
  • 47
    • 84861891919 scopus 로고    scopus 로고
    • Influence of Dipole-Dipole Interactions on Coverage-Dependent Adsorption: CO and NO on Pt(111)
    • Deshlahra, P.; Conway, J.; Wolf, E. E.; Schneider, W. F. Influence of Dipole-Dipole Interactions on Coverage-Dependent Adsorption: CO and NO on Pt(111) Langmuir 2012, 28, 8408-8417
    • (2012) Langmuir , vol.28 , pp. 8408-8417
    • Deshlahra, P.1    Conway, J.2    Wolf, E.E.3    Schneider, W.F.4
  • 48
    • 65249172611 scopus 로고    scopus 로고
    • Coverage-Dependent CO Adsorption Energy from First-Principles Calculations
    • Shan, B.; Zhao, Y.; Hyun, J.; Kapur, N.; John B. Nicholas, J. B.; Cho, K. Coverage-Dependent CO Adsorption Energy from First-Principles Calculations J. Phys. Chem. C 2009, 113, 6088-6092
    • (2009) J. Phys. Chem. C , vol.113 , pp. 6088-6092
    • Shan, B.1    Zhao, Y.2    Hyun, J.3    Kapur, N.4    John Nicholas B, J.B.5    Cho, K.6
  • 50
    • 1942454763 scopus 로고    scopus 로고
    • The Calculation of the Vibrational Frequencies of Crystalline Compounds and Its Implementation in the CRYSTAL Code
    • Pascale, F.; Zicovich-Wilson, C. M.; Lopez Gejo, F.; Civalleri, B.; Orlando, R.; Dovesi, R. The Calculation of the Vibrational Frequencies of Crystalline Compounds and Its Implementation in the CRYSTAL Code J. Comput. Chem. 2004, 25, 888-897
    • (2004) J. Comput. Chem. , vol.25 , pp. 888-897
    • Pascale, F.1    Zicovich-Wilson, C.M.2    Lopez Gejo, F.3    Civalleri, B.4    Orlando, R.5    Dovesi, R.6
  • 51
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Phys. Chem. 1993, 98, 5648-5652
    • (1993) J. Phys. Chem. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 52
    • 0000216001 scopus 로고
    • Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis
    • Vosko, S. H.; Wilk, L.; Nusair, M. Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis Can. J. Phys. 1980, 58, 1200-1211
    • (1980) Can. J. Phys. , vol.58 , pp. 1200-1211
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 53
    • 11744322674 scopus 로고
    • Energy-Adjusted Ab Initio Pseudopotentials for the Second and Third Row Transition Elements
    • Andrae, D.; Häußermann, U.; Dolg, M.; Stoll, H.; Preuß, H. Energy-Adjusted Ab Initio Pseudopotentials for the Second and Third Row Transition Elements Theor. Chim. Acta 1990, 77, 123-141
    • (1990) Theor. Chim. Acta , vol.77 , pp. 123-141
    • Andrae, D.1    Häußermann, U.2    Dolg, M.3    Stoll, H.4    Preuß, H.5
  • 55
    • 10044257706 scopus 로고    scopus 로고
    • CO Adsorption on the Pt(1 1 1) Surface: A Comparison of a Gradient Corrected Functional and a Hybrid Functional
    • Doll, K. CO Adsorption on the Pt(1 1 1) Surface: A Comparison of a Gradient Corrected Functional and a Hybrid Functional Surf. Sci. 2004, 573, 464-473
    • (2004) Surf. Sci. , vol.573 , pp. 464-473
    • Doll, K.1
  • 56
    • 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
  • 57
    • 34248644538 scopus 로고
    • Accurate Numerical Method for Calculating Frequency-Distribution Functions in Solids
    • Gilat, G.; Raubenheimer, L. J. Accurate Numerical Method for Calculating Frequency-Distribution Functions in Solids Phys. Rev. 1966, 144, 390-395
    • (1966) Phys. Rev. , vol.144 , pp. 390-395
    • Gilat, G.1    Raubenheimer, L.J.2
  • 58
    • 0000728188 scopus 로고
    • Analysis of Methods for Calculating Spectral Properties in Solids
    • Gilat, G. Analysis of Methods for Calculating Spectral Properties in Solids J. Comput. Phys. 1972, 10, 432-465
    • (1972) J. Comput. Phys. , vol.10 , pp. 432-465
    • Gilat, G.1
  • 59
    • 84945709150 scopus 로고
    • Iterative Procedures for Nonlinear Integral Equations
    • Anderson, D. G. Iterative Procedures for Nonlinear Integral Equations J. Assoc. Comput. Mach. 1965, 12, 547-560
    • (1965) J. Assoc. Comput. Mach. , vol.12 , pp. 547-560
    • Anderson, D.G.1
  • 60
    • 11644266970 scopus 로고
    • Electronic Population Analysis on LCAO-MO Molecular Wave Functions. i
    • Mulliken, R. S. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I J. Chem. Phys. 1955, 23, 1833-1840
    • (1955) J. Chem. Phys. , vol.23 , pp. 1833-1840
    • Mulliken, R.S.1
  • 61
    • 33749005863 scopus 로고
    • A Chemical and Theoretical way to look at bonding on surfaces
    • Hoffmann, R. A Chemical and Theoretical way to look at bonding on surfaces Rev. Mod. Phys. 1988, 60, 601-628
    • (1988) Rev. Mod. Phys. , vol.60 , pp. 601-628
    • Hoffmann, R.1
  • 62
    • 0141991888 scopus 로고    scopus 로고
    • Computer Graphics and Graphical User Interfaces as Tools and Simulations of Matter at the Atomic Scale
    • (code available from). - 168
    • Kokalj, A. Computer Graphics and Graphical User Interfaces as Tools and Simulations of Matter at the Atomic Scale. Comput. Mater. Sci. 2003, 28, 155-168 (code available from http://www.xcrysden.org/).
    • (2003) Comput. Mater. Sci. , vol.28 , pp. 155
    • Kokalj, A.1
  • 63
    • 84890021933 scopus 로고
    • The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors
    • Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19 (4) 553-566
    • (1970) Mol. Phys. , vol.19 , Issue.4 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.2
  • 65
    • 0000961038 scopus 로고
    • A Relation between Internuclear Distances and Bond Force Constants
    • Badger, R. M. A Relation Between Internuclear Distances and Bond Force Constants J. Chem. Phys. 1934, 2, 128-131
    • (1934) J. Chem. Phys. , vol.2 , pp. 128-131
    • Badger, R.M.1
  • 66
    • 36849138998 scopus 로고
    • The Relation between the Internuclear Distances and Force Constants of Molecules and Its Application to Polyatomic Molecules
    • Badger, R. M. The Relation Between the Internuclear Distances and Force Constants of Molecules and Its Application to Polyatomic Molecules J. Chem. Phys. 1935, 3, 710-714
    • (1935) J. Chem. Phys. , vol.3 , pp. 710-714
    • Badger, R.M.1
  • 68
    • 34250295431 scopus 로고
    • Estimation of Bond Energies from Mulliken Ovrelap Populations
    • Haslingerova, I. Estimation of Bond Energies from Mulliken Ovrelap Populations Czech. J. Phys. B 1977, 27 (12) 1389-1393
    • (1977) Czech. J. Phys. B , vol.27 , Issue.12 , pp. 1389-1393
    • Haslingerova, I.1
  • 69
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors
    • Scott, A. P.; Radom, L. Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Møller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors J. Phys. Chem. 1996, 100, 16502-16513 (Pubitemid 126787989)
    • (1996) Journal of Physical Chemistry , vol.100 , Issue.41 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 70
    • 0000410149 scopus 로고    scopus 로고
    • Comparative study of BSSE correction methods at DFT and MP2 levels of theory
    • Paizs, B.; Suhai, S. Comparative Study of BSSE Correction Methods at DFT and MP2 Levels of Theory J. Comput. Chem. 1998, 19 (6) 575-584 (Pubitemid 128653159)
    • (1998) Journal of Computational Chemistry , vol.19 , Issue.6 , pp. 575-584
    • Paizs, B.1    Suhai, S.2
  • 71
    • 0000321765 scopus 로고
    • High Resolution Electron Energy loss Spectroscopy of Chemisorbed Carbon Monoxide and Oxygen on the Ruthenium (001) Surface
    • Thomas, G. E.; Weinberg, W. H. High Resolution Electron Energy loss Spectroscopy of Chemisorbed Carbon Monoxide and Oxygen on the Ruthenium (001) Surface J. Chem. Phys. 1979, 70, 954-961
    • (1979) J. Chem. Phys. , vol.70 , pp. 954-961
    • Thomas, G.E.1    Weinberg, W.H.2
  • 72
    • 0030206528 scopus 로고    scopus 로고
    • Initial adsorption sites of CO on Pt(111) and Ni(100) at low temperature
    • PII S0039602896001173
    • Yoshinobu, J.; Kawai, M. Initial Adsorption Sites of CO on Pt(111) and Ni(100) at Low Temperature Surf. Sci. 1996, 363, 105-111 (Pubitemid 126387891)
    • (1996) Surface Science , vol.363 , Issue.1-3 , pp. 105-111
    • Yoshinobu, J.1    Kawai, M.2
  • 73
    • 0037165041 scopus 로고    scopus 로고
    • Periodic density functional study of CO and OH adsorption on Pt-Ru alloy surfaces: Implications for CO tolerant fuel cell catalysts
    • DOI 10.1021/jp0134188
    • Koper, M. T.; Shubina, T. E.; van Santan, R. A. Periodic Density Functional Study of CO and OH Adsorption on Pt-Ru Alloy Surfaces: Implications for CO Tolerant Fuel Cell Catalysts J. Phys. Chem. B 2002, 106, 686-692 (Pubitemid 35276187)
    • (2002) Journal of Physical Chemistry B , vol.106 , Issue.3 , pp. 686-692
    • Koper, M.T.M.1    Shubina, T.E.2    Van Santen, R.A.3
  • 74
    • 0000119599 scopus 로고    scopus 로고
    • Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: A density-functional periodic study
    • Loffreda, D.; Simon, D.; Sautet, P. Molecular and Dissociative Chemisorption of NO on Palladium and Rhodium (100) and (111) Surfaces: A Density-Functional Periodic Study J. Chem. Phys. 1998, 108, 6447-6457 (Pubitemid 128576270)
    • (1998) Journal of Chemical Physics , vol.108 , Issue.15 , pp. 6447-6457
    • Loffreda, D.1    Simon, D.2    Sautet, P.3
  • 75
    • 0037089281 scopus 로고    scopus 로고
    • Energy Barriers and Chemical Properties in the Coadsorption of Carbon Monoxide and Oxygen on Ru(0001)
    • Stampfl, C.; Scheffler, M. Energy Barriers and Chemical Properties in the Coadsorption of Carbon Monoxide and Oxygen on Ru(0001) Phys. Rev. B 2002, 65, 155417-155427
    • (2002) Phys. Rev. B , vol.65 , pp. 155417-155427
    • Stampfl, C.1    Scheffler, M.2
  • 76
    • 0000628011 scopus 로고
    • High Resolution Vibrational Spectroscopy of CO on Ru(001): The Importance of Lateral Interactions
    • Pfnür, H.; Menzel, D.; Hoffmann, F. M.; Ortega, A.; Bradshaw, A. M. High Resolution Vibrational Spectroscopy of CO on Ru(001): The Importance of Lateral Interactions Surf. Sci. 1980, 93, 431-452
    • (1980) Surf. Sci. , vol.93 , pp. 431-452
    • Pfnür, H.1    Menzel, D.2    Hoffmann, F.M.3    Ortega, A.4    Bradshaw, A.M.5
  • 77
    • 77955820947 scopus 로고    scopus 로고
    • Mechanically Coupled Internal Coordinates of IonomerVibrational Modes
    • Webber, M.; Dimakis, N.; Kumari, D.; Fuccillo, M.; Smotkin, E. S. Mechanically Coupled Internal Coordinates of IonomerVibrational Modes Macromolecules 2010, 43, 5500-5502
    • (2010) Macromolecules , vol.43 , pp. 5500-5502
    • Webber, M.1    Dimakis, N.2    Kumari, D.3    Fuccillo, M.4    Smotkin, E.S.5
  • 78
    • 0000704541 scopus 로고
    • Electronegative Additives and Poisoning in Catalysis
    • Kiskinova, M. Electronegative Additives and Poisoning in Catalysis Surf. Sci. Rep. 1988, 8, 359-402
    • (1988) Surf. Sci. Rep. , vol.8 , pp. 359-402
    • Kiskinova, M.1


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