메뉴 건너뛰기




Volumn 117, Issue 4, 2013, Pages 1672-1676

Edges of FeO/Pt(111) interface: A first-principle theoretical study

Author keywords

[No Author keywords available]

Indexed keywords

BICATALYSTS; CATALYTIC PERFORMANCE; CO-ORDINATIVELY UNSATURATED; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISSOCIATIVE ADSORPTION; FIRST PRINCIPLES; GGA + U; OXYGEN ATOM; OXYGEN MOLECULE; PREFERENTIAL OXIDATION OF CARBON MONOXIDES; PT(111); REACTION MECHANISM; THEORETICAL RESULT; THEORETICAL STUDY;

EID: 84874002587     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp310950e     Document Type: Article
Times cited : (8)

References (34)
  • 1
    • 79955087782 scopus 로고    scopus 로고
    • METAL-OXIDE INTERFACES Where the action is
    • Stair, P. C. METAL-OXIDE INTERFACES Where the action is Nat. Chem. 2011, 3, 345-346
    • (2011) Nat. Chem. , vol.3 , pp. 345-346
    • Stair, P.C.1
  • 3
    • 0042242562 scopus 로고    scopus 로고
    • Active nonmetallic Au and Pt species on ceria-based water-gas shift catalysts
    • Fu, Q.; Saltsburg, H.; Flytzani-Stephanopoulos, M. Active nonmetallic Au and Pt species on ceria-based water-gas shift catalysts Science 2003, 301, 935-938
    • (2003) Science , vol.301 , pp. 935-938
    • Fu, Q.1    Saltsburg, H.2    Flytzani-Stephanopoulos, M.3
  • 4
    • 5044220961 scopus 로고    scopus 로고
    • The structure of catalytically active gold on titania
    • Chen, M. S.; Goodman, D. W. The structure of catalytically active gold on titania Science 2004, 306, 252-255
    • (2004) Science , vol.306 , pp. 252-255
    • Chen, M.S.1    Goodman, D.W.2
  • 5
    • 0032508688 scopus 로고    scopus 로고
    • Onset of catalytic activity of gold clusters on titania with the appearance of nonmetallic properties
    • Valden, M.; Lai, X.; Goodman, D. W. Onset of catalytic activity of gold clusters on titania with the appearance of nonmetallic properties Science 1998, 281, 1647-1650
    • (1998) Science , vol.281 , pp. 1647-1650
    • Valden, M.1    Lai, X.2    Goodman, D.W.3
  • 6
    • 70450186718 scopus 로고    scopus 로고
    • Direct Evidence for the Interfacial Oxidation of CO with Hydroxyls Catalyzed by Pt/Oxide Nanocatalysts
    • Xu, L. S.; Ma, Y. S.; Zhang, Y. L.; Jiang, Z. Q.; Huang, W. X. Direct Evidence for the Interfacial Oxidation of CO with Hydroxyls Catalyzed by Pt/Oxide Nanocatalysts J. Am. Chem. Soc. 2009, 131, 16366-+
    • (2009) J. Am. Chem. Soc. , vol.131
    • Xu, L.S.1    Ma, Y.S.2    Zhang, Y.L.3    Jiang, Z.Q.4    Huang, W.X.5
  • 7
    • 27844458960 scopus 로고    scopus 로고
    • Reaction mechanism of preferential oxidation of carbon monoxide on Pt, Fe, and Pt-Fe/mordenite catalysts
    • Kotobuki, M.; Watanabe, A.; Uchida, H.; Yamashita, H.; Watanabe, M. Reaction mechanism of preferential oxidation of carbon monoxide on Pt, Fe, and Pt-Fe/mordenite catalysts J. Catal. 2005, 236, 262-269
    • (2005) J. Catal. , vol.236 , pp. 262-269
    • Kotobuki, M.1    Watanabe, A.2    Uchida, H.3    Yamashita, H.4    Watanabe, M.5
  • 10
    • 77957871764 scopus 로고    scopus 로고
    • Growth and Characterization of Two-Dimensional FeO Nanoislands Supported on Pt(111)
    • Yao, Y. X.; Fu, Q. A.; Wang, Z.; Tan, D. L.; Bao, X. H. Growth and Characterization of Two-Dimensional FeO Nanoislands Supported on Pt(111) J. Phys. Chem. C 2010, 114, 17069-17079
    • (2010) J. Phys. Chem. C , vol.114 , pp. 17069-17079
    • Yao, Y.X.1    Fu, Q.A.2    Wang, Z.3    Tan, D.L.4    Bao, X.H.5
  • 11
    • 34548034932 scopus 로고    scopus 로고
    • Interplay between structural, magnetic, and electronic properties in a FeO/Pt(111) ultrathin film
    • Giordano, L.; Pacchioni, G.; Goniakowski, J.; Nilius, N.; Rienks, E. D. L.; Freund, H. J. Interplay between structural, magnetic, and electronic properties in a FeO/Pt(111) ultrathin film Phys. Rev. B 2007, 76, 075416
    • (2007) Phys. Rev. B , vol.76 , pp. 075416
    • Giordano, L.1    Pacchioni, G.2    Goniakowski, J.3    Nilius, N.4    Rienks, E.D.L.5    Freund, H.J.6
  • 12
    • 67049171543 scopus 로고    scopus 로고
    • First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface
    • Zhang, W. H.; Li, Z. Y.; Luo, Y.; Yang, J. L. First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface J. Phys. Chem. C 2009, 113, 8302-8305
    • (2009) J. Phys. Chem. C , vol.113 , pp. 8302-8305
    • Zhang, W.H.1    Li, Z.Y.2    Luo, Y.3    Yang, J.L.4
  • 13
    • 0000974725 scopus 로고    scopus 로고
    • Structure and contrast in scanning tunneling microscopy of oxides: FeO monolayer on Pt(111)
    • Galloway, H. C.; Sautet, P.; Salmeron, M. Structure and contrast in scanning tunneling microscopy of oxides: FeO monolayer on Pt(111) Phys. Rev. B 1996, 54, 11145-11148
    • (1996) Phys. Rev. B , vol.54 , pp. 11145-11148
    • Galloway, H.C.1    Sautet, P.2    Salmeron, M.3
  • 15
    • 58249095272 scopus 로고    scopus 로고
    • Correlating STM contrast and atomic-scale structure by chemical modification: Vacancy dislocation loops on FeO/Pt(111)
    • Merte, L. R.; Knudsen, J.; Grabow, L. C.; Vang, R. T.; Laegsgaard, E.; Mavrikakis, M.; Besenbacher, F. Correlating STM contrast and atomic-scale structure by chemical modification: Vacancy dislocation loops on FeO/Pt(111) Surf. Sci. 2009, 603, L15-L18
    • (2009) Surf. Sci. , vol.603
    • Merte, L.R.1    Knudsen, J.2    Grabow, L.C.3    Vang, R.T.4    Laegsgaard, E.5    Mavrikakis, M.6    Besenbacher, F.7
  • 16
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • Kresse, G.; Furthmuller, 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    Furthmuller, J.2
  • 17
    • 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
  • 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, 1758-1775
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 19
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P.; Burke, W.; 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, W.2    Ernzerhof, M.3
  • 20
    • 70549084886 scopus 로고    scopus 로고
    • Density functional theory for transition metals and transition metal chemistry
    • Cramer, C. J.; Truhlar, D. G. Density functional theory for transition metals and transition metal chemistry Phys. Chem. Chem. Phys. 2009, 11, 10757-10816
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 10757-10816
    • Cramer, C.J.1    Truhlar, D.G.2
  • 21
    • 0001486791 scopus 로고    scopus 로고
    • Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
    • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Phys. Rev. B 1998, 57, 1505-1509
    • (1998) Phys. Rev. B , vol.57 , pp. 1505-1509
    • Dudarev, S.L.1    Botton, G.A.2    Savrasov, S.Y.3    Humphreys, C.J.4    Sutton, A.P.5
  • 22
    • 0001671054 scopus 로고
    • Periodic Boundary-Conditions in Ab-Initio Calculations
    • Makov, G.; Payne, M. C. Periodic Boundary-Conditions in Ab-Initio Calculations Phys. Rev. B 1995, 51, 4014-4022
    • (1995) Phys. Rev. B , vol.51 , pp. 4014-4022
    • Makov, G.1    Payne, M.C.2
  • 23
    • 33748606013 scopus 로고
    • Adsorbate-substrate and adsorbate-adsorbate interaction of Na and K adlayers on Al(111)
    • Neugebauer, J.; Scheffler, M. Adsorbate-substrate and adsorbate-adsorbate interaction of Na and K adlayers on Al(111) Phys. Rev. B 1992, 46, 16067-16080
    • (1992) Phys. Rev. B , vol.46 , pp. 16067-16080
    • Neugebauer, J.1    Scheffler, M.2
  • 25
    • 34548331700 scopus 로고    scopus 로고
    • Successful a Priori Modeling of CO adsorption on Pt(111) using periodic hybrid density functional theory
    • Wang, Y.; de Gironcoli, S.; Hush, N. S.; Reimers, J. R. Successful a Priori Modeling of CO adsorption on Pt(111) using periodic hybrid density functional theory J. Am. Chem. Soc. 2007, 129, 10402-10407
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 10402-10407
    • Wang, Y.1    De Gironcoli, S.2    Hush, N.S.3    Reimers, J.R.4
  • 27
    • 29244462339 scopus 로고    scopus 로고
    • Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
    • Heyden, A.; Bell, A. T.; Keil, F. J. Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method J. Chem. Phys. 2005, 123, 224101-224114
    • (2005) J. Chem. Phys. , vol.123 , pp. 224101-224114
    • Heyden, A.1    Bell, A.T.2    Keil, F.J.3
  • 28
    • 33745753520 scopus 로고    scopus 로고
    • A fast and robust algorithm for Bader decomposition of charge density
    • Henkelman, G.; Arnaldsson, A.; Jonsson, H. A fast and robust algorithm for Bader decomposition of charge density Comput. Mater. Sci. 2006, 36, 354-360
    • (2006) Comput. Mater. Sci. , vol.36 , pp. 354-360
    • Henkelman, G.1    Arnaldsson, A.2    Jonsson, H.3
  • 29
    • 18344373200 scopus 로고
    • Theory and application of the scanning tunneling microscope
    • Tersoff, J.; Hamann, D. R. Theory and application of the scanning tunneling microscope Phys. Rev. Lett. 1983, 50, 1998-2001
    • (1983) Phys. Rev. Lett. , vol.50 , pp. 1998-2001
    • Tersoff, J.1    Hamann, D.R.2
  • 30
    • 79957836954 scopus 로고    scopus 로고
    • Gold Mining by Alkanethiol Radicals: Vacancies and Pits in the Self-Assembled Monolayers of 1-Propanethiol and 1-Butanethiol on Au(111)
    • Wang, Y.; Chi, Q. J.; Hush, N. S.; Reimers, J. R.; Zhang, J. D.; Ulstrup, J. Gold Mining by Alkanethiol Radicals: Vacancies and Pits in the Self-Assembled Monolayers of 1-Propanethiol and 1-Butanethiol on Au(111) J. Phys. Chem. C 2011, 115, 10630-10639
    • (2011) J. Phys. Chem. C , vol.115 , pp. 10630-10639
    • Wang, Y.1    Chi, Q.J.2    Hush, N.S.3    Reimers, J.R.4    Zhang, J.D.5    Ulstrup, J.6
  • 31
    • 80053061242 scopus 로고    scopus 로고
    • Chain-Branching Control of the Atomic Structure of Alkanethiol-Based Gold-Sulfur Interfaces
    • Wang, Y.; Chi, Q. J.; Zhang, J. D.; Hush, N. S.; Reimers, J. R.; Ulstrup, J. Chain-Branching Control of the Atomic Structure of Alkanethiol-Based Gold-Sulfur Interfaces J. Am. Chem. Soc. 2011, 133, 14856-14859
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 14856-14859
    • Wang, Y.1    Chi, Q.J.2    Zhang, J.D.3    Hush, N.S.4    Reimers, J.R.5    Ulstrup, J.6
  • 33
    • 0027946619 scopus 로고
    • Classification of Chemical-Bonds Based on Topological Analysis of Electron Localization Functions
    • Silvi, B.; Savin, A. Classification of Chemical-Bonds Based on Topological Analysis of Electron Localization Functions Nature 1994, 371, 683-686
    • (1994) Nature , vol.371 , pp. 683-686
    • Silvi, B.1    Savin, A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.