메뉴 건너뛰기




Volumn 58, Issue , 2015, Pages 149-190

Oxygen defects at reducible oxide surfaces: The example of ceria and vanadia

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84922920135     PISSN: 09315195     EISSN: None     Source Type: Book Series    
DOI: 10.1007/978-3-319-14367-5_5     Document Type: Article
Times cited : (10)

References (140)
  • 2
    • 0037469454 scopus 로고    scopus 로고
    • Chemistry spectroscopy and the role of supported vanadium oxides in heterogeneous catalysis
    • and references therein
    • B. M. Weckhuysen, D. E. Keller, Chemistry, spectroscopy and the role of supported vanadium oxides in heterogeneous catalysis. Catal. Today 78, 25-46 (2003). and references therein.
    • (2003) Catal. Today , vol.78 , pp. 25-46
    • Weckhuysen, B.M.1    Keller, D.E.2
  • 3
    • 0013056549 scopus 로고    scopus 로고
    • Catalysis by Ceria and Related Materials
    • Imperial College Press, London
    • A. Trovarelli (ed.): Catalysis by Ceria and Related Materials. Catalytic Science Series, vol. 2 (Imperial College Press, London, 2002).
    • (2002) Catalytic Science Series , vol.2
    • Trovarelli, A.1
  • 4
    • 77952302722 scopus 로고    scopus 로고
    • Ceria in catalysis: From automotive applications to the watergas shift reaction
    • R. J. Gorte, Ceria in catalysis: From automotive applications to the watergas shift reaction. AIChE J. 56, 1126-1135 (2010).
    • (2010) AIChE J , vol.56 , pp. 1126-1135
    • Gorte, R.J.1
  • 6
    • 84865080633 scopus 로고    scopus 로고
    • Ceria in hydrogenation catalysis: High selectivity in the conversion of alkynes to olefins
    • G. Vilé, B. Bridier, J. Wichert, J. Pérez-Ramírez, Ceria in hydrogenation catalysis: high selectivity in the conversion of alkynes to olefins. Angew. Chem. Int. Ed. 51, 8620-8623 (2012).
    • (2012) Angew. Chem. Int. Ed , vol.51 , pp. 8620-8623
    • Vilé, G.1    Bridier, B.2    Wichert, J.3    Pérez-Ramírez, J.4
  • 8
    • 34249815219 scopus 로고    scopus 로고
    • Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
    • M. V. Ganduglia-Pirovano, A. Hofmann, J. Sauer, Oxygen vacancies in transition metal and rare earth oxides: current state of understanding and remaining challenges. Surf. Sci. Rep. 62, 219-270 (2007).
    • (2007) Surf. Sci. Rep , vol.62 , pp. 219-270
    • Ganduglia-Pirovano, M.V.1    Hofmann, A.2    Sauer, J.3
  • 9
    • 84879113771 scopus 로고    scopus 로고
    • Oxygen defects and surface chemistry of ceria: Quantum chemical studies compared to experiment
    • J. Paier, C. Penschke, J. Sauer, Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment. Chem. Rev. 113, 3949-3985 (2013).
    • (2013) Chem. Rev , vol.113 , pp. 3949-3985
    • Paier, J.1    Penschke, C.2    Sauer, J.3
  • 10
    • 43949110249 scopus 로고    scopus 로고
    • Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements
    • G. Pacchioni, Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements. J. Chem. Phys. 128, 182505-1-182505-10 (2008).
    • (2008) J. Chem. Phys , vol.128 , pp. 1-10
    • Pacchioni, G.1
  • 11
    • 0033235339 scopus 로고    scopus 로고
    • Nobel lecture: Electronic structure of matter-wave functions and density functionals
    • W. Kohn, Nobel lecture: electronic structure of matter-wave functions and density functionals. Rev. Mod. Phys. 71, 1253-1266 (1999).
    • (1999) Rev. Mod. Phys , vol.71 , pp. 1253-1266
    • Kohn, W.1
  • 12
    • 84872619319 scopus 로고    scopus 로고
    • Towards an exact description of electronic wavefunctions in real solids
    • G. H. Booth, A. Grüneis, G. Kresse, A. Alavi, Towards an exact description of electronic wavefunctions in real solids. Nature 493, 365-370 (2013).
    • (2013) Nature , vol.493 , pp. 365-370
    • Booth, G.H.1    Grüneis, A.2    Kresse, G.3    Alavi, A.4
  • 14
    • 0003231406 scopus 로고
    • Cluster Models for Surface and Bulk Phenomena
    • Plenum, New York
    • G. Pacchioni, P. S. Bagus, F. Parmigiani (eds.): Cluster Models for Surface and Bulk Phenomena. NATO ASI Series B, vol. 283 (Plenum, New York, 1992).
    • (1992) NATO ASI Series B , vol.283
    • Pacchioni, G.1    Bagus, P.S.2    Parmigiani, F.3
  • 15
    • 43949099961 scopus 로고    scopus 로고
    • Advances in correlated electronic ctructure methods for solids, surfaces and nanostructures
    • P. Huang, E. A. Carter, Advances in correlated electronic ctructure methods for solids, surfaces, and nanostructures. Annu. Rev. Phys. Chem. 59, 261-290 (2008).
    • (2008) Annu. Rev. Phys. Chem , vol.59 , pp. 261-290
    • Huang, P.1    Carter, E.A.2
  • 16
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • W. Kohn, L. J. Sham, Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, 1133-1138 (1965).
    • (1965) Phys. Rev , vol.140 , pp. 1133-1138
    • Kohn, W.1    Sham, L.J.2
  • 17
    • 15444370709 scopus 로고    scopus 로고
    • Density functionals for non-relativistic coulomb systems in the new century
    • ed. by C. Fiolhais, F. Nogueira M. Marques, Springer, Berlin Heidelberg
    • J. P. Perdew, S. Kurth, Density functionals for non-relativistic coulomb systems in the new century, in A Primer in Density Functional Theory, ed. by C. Fiolhais, F. Nogueira, M. Marques (Springer, Berlin Heidelberg, 2003), pp. 1-55.
    • (2003) A Primer in Density Functional Theory , pp. 1-55
    • Perdew, J.P.1    Kurth, S.2
  • 18
    • 23244460838 scopus 로고
    • Atoms, molecules solids and surfaces: Applications of the generalized gradient approximation for exchange and correlation
    • J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46, 6671-6687 (1992).
    • (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    Singh, D.J.6    Fiolhais, C.7
  • 19
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • J. P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
    • (1996) Phys. Rev. Lett , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 20
    • 4644265529 scopus 로고    scopus 로고
    • Improved adsorption energetics within density functional theory using revised Perdew-Burke-Ernzerhof functionals
    • B. Hammer, L. B. Hansen, J. K. Nørskov, Improved adsorption energetics within density functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys. Rev. B 59, 74137421 (1999).
    • (1999) Phys. Rev. B , vol.59
    • Hammer, B.1    Hansen, L.B.2    Nørskov, J.K.3
  • 22
    • 19644400858 scopus 로고    scopus 로고
    • 5: Bulk solid, nanosized clusters, species supported on silica and alumina cluster cations and anions
    • 5: bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions. Dalton Trans. 19, 3116-3121 (2004).
    • (2004) Dalton Trans , vol.19 , pp. 3116-3121
    • Sauer, J.1    Döbler, J.2
  • 25
    • 79551674149 scopus 로고    scopus 로고
    • 5(001): Effects of vacancies, protonation, hydroxylation and chlorination
    • 5(001): effects of vacancies, protonation, hydroxylation, and chlorination. Phys. Rev. B 83, 045423-1-045423-14 (2011).
    • (2011) Phys. Rev. B , vol.83 , pp. 1-14
    • Suarez Negreira, A.1    Aboud, S.2    Wilcox, J.3
  • 26
    • 0034975286 scopus 로고    scopus 로고
    • Oxygen vacancies at oxide surfaces: Ab initio density functional theory studies on vanadium pentoxide
    • K. Hermann, M. Witko, R. Druzinic, R. Tokarz, Oxygen vacancies at oxide surfaces: ab initio density functional theory studies on vanadium pentoxide. Appl. Phys. A 72, 429-442 (2001).
    • (2001) Appl. Phys. A , vol.72 , pp. 429-442
    • Hermann, K.1    Witko, M.2    Druzinic, R.3    Tokarz, R.4
  • 27
    • 84874837771 scopus 로고    scopus 로고
    • 3: Cluster studies on reactant adsorption at vanadium oxide substrate
    • and references therein
    • 3: cluster studies on reactant adsorption at vanadium oxide substrate. J. Chem. Phys. 138, 094704-1094704-14 (2013) and references therein.
    • (2013) J. Chem. Phys , vol.138
    • Gruber, M.1    Hermann, K.2
  • 28
    • 0040808957 scopus 로고    scopus 로고
    • Magnetic coupling in biradicals binuclear complexes and wide-gap insulators: A survey of ab initio wave function and density functional theory approaches
    • F. Illas, I. P. R. Moreira, C. de Graaf, V. Barone, Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches. Theory Chem. Acc. 104, 265-272 (2000).
    • (2000) Theory Chem. Acc , vol.104 , pp. 265-272
    • Illas, F.1    Moreira, I.P.R.2    de Graaf, C.3    Barone, V.4
  • 29
    • 0000189651 scopus 로고
    • Density-functional thermochemistry III. The role of exact exchange
    • A. D. Becke, Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652 (1993).
    • (1993) J. Chem. Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 30
    • 0001322105 scopus 로고    scopus 로고
    • Rationale for mixing exact exchange with density functional approximations
    • J. P. Perdew, K. Burke, M. Ernzerhof, Rationale for mixing exact exchange with density functional approximations. J. Chem. Phys. 105, 9982-9985 (1996).
    • (1996) J. Chem. Phys , vol.105 , pp. 9982-9985
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 31
    • 0001475454 scopus 로고    scopus 로고
    • Toward reliable density functional methods without adjustable parameters: The PBE0 model
    • C. Adamo, V. Barone, Toward reliable density functional methods without adjustable parameters: the PBE0 model. J. Chem. Phys. 110, 6158-6170 (1999).
    • (1999) J. Chem. Phys , vol.110 , pp. 6158-6170
    • Adamo, C.1    Barone, V.2
  • 32
    • 0000284436 scopus 로고    scopus 로고
    • Assessment of the Perdew-Burke-Ernzerhof exchange correlation functional
    • M. Ernzerhof, G. E. Scuseria, Assessment of the Perdew-Burke-Ernzerhof exchange correlation functional. J. Chem. Phys. 110, 5029-5036 (1999).
    • (1999) J. Chem. Phys , vol.110 , pp. 5029-5036
    • Ernzerhof, M.1    Scuseria, G.E.2
  • 33
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid functionals based on a screened Coulomb potential
    • J. Heyd, G. E. Scuseria, M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207-8215 (2003).
    • (2003) J. Chem. Phys , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 34
    • 59149105816 scopus 로고    scopus 로고
    • Hybrid functionals based on a screened Coulomb potential
    • J. Heyd, G. E. Scuseria, M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 124, 219906 (E) (2006).
    • (2006) J. Chem. Phys , vol.124
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 35
    • 33845518500 scopus 로고    scopus 로고
    • Influence of the exchange screening parameter on the performance of screened hybrid functionals
    • A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, G. E. Scuseria, Influence of the exchange screening parameter on the performance of screened hybrid functionals. J. Chem. Phys. 125, 224106-1-224106-5 (2006).
    • (2006) J. Chem. Phys , vol.125 , pp. 1-5
    • Krukau, A.V.1    Vydrov, O.A.2    Izmaylov, A.F.3    Scuseria, G.E.4
  • 36
    • 34547187613 scopus 로고    scopus 로고
    • Why does the B3LYP hybrid functional fail for metals?
    • J. Paier, M. Marsman, G. Kresse, Why does the B3LYP hybrid functional fail for metals? J. Chem. Phys. 127, 024103-1-024103-10 (2007).
    • (2007) J Chem. Phys , vol.127 , pp. 1-10
    • Paier, J.1    Marsman, M.2    Kresse, G.3
  • 37
    • 0001643453 scopus 로고
    • Self-consistent hartree-fock and screened-exchange calculations in solids-application to silicon
    • F. Gygi, A. Baldereschi, Self-consistent hartree-fock and screened-exchange calculations in solids-application to silicon. Phys. Rev. B 34, 4405-4408 (1986).
    • (1986) Phys. Rev. B , vol.34 , pp. 4405-4408
    • Gygi, F.1    Baldereschi, A.2
  • 38
    • 0004945967 scopus 로고    scopus 로고
    • Exact exchange in ab initio molecular dynamics: An efficient plane wave based algorithm
    • S. Chawla, G. A. Voth, Exact exchange in ab initio molecular dynamics: an efficient plane wave based algorithm. J. Chem. Phys. 108, 4697-4700 (1998).
    • (1998) J. Chem. Phys , vol.108 , pp. 4697-4700
    • Chawla, S.1    Voth, G.A.2
  • 39
    • 23344454109 scopus 로고    scopus 로고
    • The Perdew-Burke-Ernzerhof exchange correlation functional applied to the G2-1 test set using a plane-wave basis set
    • J. Paier, R. Hirsch, M. Marsman, G. Kresse, The Perdew-Burke-Ernzerhof exchange correlation functional applied to the G2-1 test set using a plane-wave basis set. J. Chem. Phys. 122, 234102-1-234102-13 (2005).
    • (2005) J. Chem. Phys , vol.122 , pp. 1-13
    • Paier, J.1    Hirsch, R.2    Marsman, M.3    Kresse, G.4
  • 42
    • 33644930847 scopus 로고    scopus 로고
    • Molecular dynamics simulation of liquid water: Hybrid density functionals
    • T. Todorova, A. P. Seitsonen, J. Hutter, I. F. W. Kuo, C. J. Mundy, Molecular dynamics simulation of liquid water: hybrid density functionals. J. Phys. Chem. B 110, 3685-3691 (2006).
    • (2006) J. Phys. Chem. B , vol.110 , pp. 3685-3691
    • Todorova, T.1    Seitsonen, A.P.2    Hutter, J.3    Kuo, I.F.W.4    Mundy, C.J.5
  • 47
    • 84879074104 scopus 로고    scopus 로고
    • 2(111) surface using density-functional and statistical calculations
    • 2(111) surface using density-functional and statistical calculations. Phys. Rev. Lett. 110, 246101-1-246101-5 (2013).
    • (2013) Phys. Rev. Lett , vol.110 , pp. 1-5
    • Murgida, G.E.1    Ganduglia-Pirovano, M.V.2
  • 48
    • 77957830688 scopus 로고    scopus 로고
    • 2(110) and (100) surfaces
    • 2(110) and (100) surfaces. Chem. Phys. Lett. 499, 126-130 (2010).
    • (2010) Chem. Phys. Lett , vol.499 , pp. 126-130
    • Nolan, M.1
  • 49
  • 51
    • 0000211878 scopus 로고
    • Electron correlations in narrow energy bands
    • J. Hubbard, Electron correlations in narrow energy bands. Proc. R. Soc. London A 276, 238-257 (1963).
    • (1963) Proc. R. Soc. London A , vol.276 , pp. 238-257
    • Hubbard, J.1
  • 52
    • 0000278167 scopus 로고
    • Electron correlations in narrow energy bands II. The degenerate band case
    • J. Hubbard, Electron correlations in narrow energy bands. II. The degenerate band case. Proc. R. Soc. London A 277, 237-259 (1964).
    • (1964) Proc. R. Soc. London A , vol.277 , pp. 237-259
    • Hubbard, J.1
  • 53
    • 0000454429 scopus 로고
    • Electron correlations in narrow energy bands III. An improved solution
    • J. Hubbard, Electron correlations in narrow energy bands. III. An improved solution. Proc. R. Soc. London A 281, 401-419 (1964).
    • (1964) Proc. R. Soc. London A , vol.281 , pp. 401-419
    • Hubbard, J.1
  • 54
    • 0012842779 scopus 로고    scopus 로고
    • First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method
    • V. I. Anisimov, F. Aryasetiawan, A. I. Lichtenstein, First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method. J. Phys.: Condens. Matter 9, 767-808 (1997).
    • (1997) J. Phys.: Condens. Matter , vol.9 , pp. 767-808
    • Anisimov, V.I.1    Aryasetiawan, F.2    Lichtenstein, A.I.3
  • 55
    • 0001486791 scopus 로고    scopus 로고
    • Electron-energyloss spectra and the structural stability of nickel oxide: An LSDA+U study
    • S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, A. P. Sutton, Electron-energyloss spectra and the structural stability of nickel oxide: an LSDA+U study. Phys. Rev. B 57, 1505-1509 (1998).
    • (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
  • 56
    • 81855213183 scopus 로고    scopus 로고
    • Accurate potential energy surfaces with a DFT+U(R) approach
    • H. J. Kulik, N. Marzari, Accurate potential energy surfaces with a DFT+U(R) approach. J. Chem. Phys. 135, 194105-1-194105-10 (2011).
    • (2011) J. Chem. Phys , vol.135 , pp. 1-10
    • Kulik, H.J.1    Marzari, N.2
  • 57
    • 29444460327 scopus 로고    scopus 로고
    • Electronic and atomistic structures of clean and reduced ceria surfaces
    • S. Fabris, G. Vicario, G. Balducci, S. de Gironcoli, S. Baroni, Electronic and atomistic structures of clean and reduced ceria surfaces. J. Phys. Chem. B 109, 22860-22867 (2005).
    • (2005) J. Phys. Chem. B , vol.109 , pp. 22860-22867
    • Fabris, S.1    Vicario, G.2    Balducci, G.3    de Gironcoli, S.4    Baroni, S.5
  • 58
    • 12544258992 scopus 로고    scopus 로고
    • Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria
    • M. Nolan, S. Grigoleit, D. C. Sayle, S. C. Parker, G. W. Watson, Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria. Surf. Sci. 576, 217-229 (2005).
    • (2005) Surf. Sci , vol.576 , pp. 217-229
    • Nolan, M.1    Grigoleit, S.2    Sayle, D.C.3    Parker, S.C.4    Watson, G.W.5
  • 59
    • 27644505071 scopus 로고    scopus 로고
    • The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
    • M. Nolan, S. C. Parker, G. W. Watson, The electronic structure of oxygen vacancy defects at the low index surfaces of ceria. Surf. Sci. 595, 223-232 (2005).
    • (2005) Surf. Sci , vol.595 , pp. 223-232
    • Nolan, M.1    Parker, S.C.2    Watson, G.W.3
  • 62
    • 62349086803 scopus 로고    scopus 로고
    • Oxygen vacancy clusters on ceria: Decisive role of cerium f electrons
    • C. Zhang, A. Michaelides, D. A. King, S. J. Jenkins, Oxygen vacancy clusters on ceria: decisive role of cerium f electrons. Phys. Rev. B 79, 075433-1-075433-11 (2009).
    • (2009) Phys. Rev. B , vol.79 , pp. 1-11
    • Zhang, C.1    Michaelides, A.2    King, D.A.3    Jenkins, S.J.4
  • 63
    • 67349199184 scopus 로고    scopus 로고
    • Surface anion vacancies on ceria: Quantum modelling of mutual interactions and oxygen adsorption
    • J. C. Conesa, Surface anion vacancies on ceria: quantum modelling of mutual interactions and oxygen adsorption. Cat. Today 143, 315-325 (2009).
    • (2009) Cat. Today , vol.143 , pp. 315-325
    • Conesa, J.C.1
  • 65
    • 84961295303 scopus 로고    scopus 로고
    • Many competing ceria (110) oxygen vacancy structures: From small to large supercells
    • J. Kullgren, K. Hermansson, C. Castleton, Many competing ceria (110) oxygen vacancy structures: From small to large supercells. J. Chem. Phys. 137, 044705-1-044705-9 (2012).
    • (2012) J. Chem. Phys , vol.137 , pp. 1-9
    • Kullgren, J.1    Hermansson, K.2    Castleton, C.3
  • 67
    • 84865229109 scopus 로고    scopus 로고
    • GGA+U method from first principles: Application to reductionoxidation properties in ceria-based oxides
    • A. Peles, GGA+U method from first principles: application to reductionoxidation properties in ceria-based oxides. J. Mater. Sci. 47, 7542-7548 (2012).
    • (2012) J. Mater. Sci , vol.47 , pp. 7542-7548
    • Peles, A.1
  • 68
    • 84890337809 scopus 로고    scopus 로고
    • 2-x (111) surface: From charge distribution to ion-electron collaborative migration
    • 2-x (111) surface: From charge distribution to ion-electron collaborative migration. J. Phys. Chem. C 117, 25497-25503 (2013).
    • (2013) J. Phys. Chem. C , vol.117 , pp. 25497-25503
    • Plata, J.J.1    Márquez, A.M.2    Fdez Sanz, J.3
  • 69
    • 24144432327 scopus 로고    scopus 로고
    • 2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities
    • 2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities. J. Chem. Phys. 123, 064701-1-064701-9 (2005).
    • (2005) J. Chem. Phys , vol.123 , pp. 1-9
    • Jiang, Y.1    Adams, J.B.2    van Schilfgaarde, M.3
  • 70
    • 33846396206 scopus 로고    scopus 로고
    • First principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U-parameter
    • C. Loschen, J. Carrasco, K. M. Neyman, F. Illas, First principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U-parameter. Phys. Rev. B 75, 035115-1-035115-8 (2007).
    • (2007) Phys. Rev. B , vol.75 , pp. 1-8
    • Loschen, C.1    Carrasco, J.2    Neyman, K.M.3    Illas, F.4
  • 71
    • 37549036261 scopus 로고    scopus 로고
    • Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria
    • C. W. M. Castleton, J. Kullgren, K. Hermansson, Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria. J. Chem. Phys. 127, 244704-1-244704-11 (2007).
    • (2007) J. Chem. Phys , vol.127 , pp. 1-11
    • Castleton, C.W.M.1    Kullgren, J.2    Hermansson, K.3
  • 73
    • 79960259626 scopus 로고    scopus 로고
    • Calibration of the DFT/GGA+U method for determination of reduction energies for transition and rare earth metal oxides of Ti, V, Mo and Ce
    • S. Lutfalla, V. Shapovalov, A. T. Bell, Calibration of the DFT/GGA+U method for determination of reduction energies for transition and rare earth metal oxides of Ti, V, Mo, and Ce. J. Chem. Theory Comput. 7, 2218-2223 (2011).
    • (2011) J. Chem. Theory Comput , vol.7 , pp. 2218-2223
    • Lutfalla, S.1    Shapovalov, V.2    Bell, A.T.3
  • 78
    • 84907815256 scopus 로고    scopus 로고
    • Occupation matrix control of d-and f-electron localisations using DFT+U
    • J. P. Allen, G. W. Watson, Occupation matrix control of d-and f-electron localisations using DFT+U. Phys. Chem. Chem. Phys. 16, 21016-21031 (2014).
    • (2014) Phys. Chem. Chem. Phys , vol.16 , pp. 21016-21031
    • Allen, J.P.1    Watson, G.W.2
  • 82
    • 83455244831 scopus 로고    scopus 로고
    • Dispersion interactions with density-functional theory: Benchmarking semiempirical and interatomic pairwise corrected density functionals
    • N. Marom, A. Tkatchenko, M. Rossi, V. V. Gobre, O. Hod, M. Scheffler, L. Kronik, Dispersion interactions with density-functional theory: benchmarking semiempirical and interatomic pairwise corrected density functionals. J. Chem. Theory Comput. 7, 3944-3951 (2011).
    • (2011) J. Chem. Theory Comput , vol.7 , pp. 3944-3951
    • Marom, N.1    Tkatchenko, A.2    Rossi, M.3    Gobre, V.V.4    Hod, O.5    Scheffler, M.6    Kronik, L.7
  • 83
    • 50149091940 scopus 로고    scopus 로고
    • Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory
    • T. Kerber, M. Sierka, J. Sauer, Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory. J. Comput. Chem. 29, 2088-2097 (2008).
    • (2008) J. Comput. Chem , vol.29 , pp. 2088-2097
    • Kerber, T.1    Sierka, M.2    Sauer, J.3
  • 84
    • 78049495810 scopus 로고    scopus 로고
    • Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections
    • T. Bucko, J. Hafner, S. Lebegue, J. G. Angyan, Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections. J. Phys. Chem. A 114, 11814-11824 (2010).
    • (2010) J. Phys. Chem. A , vol.114 , pp. 11814-11824
    • Bucko, T.1    Hafner, J.2    Lebegue, S.3    Angyan, J.G.4
  • 85
    • 77957372638 scopus 로고    scopus 로고
    • 2O5: Firstprinciples density-functional calculations
    • 2O5: firstprinciples density-functional calculations. Phys. Rev. B 82, 054116-1-054116-8 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 1-8
    • Londero, E.1    Schröder, E.2
  • 86
    • 79958164925 scopus 로고    scopus 로고
    • 5): A van der Waals density functional study
    • 5): a van der Waals density functional study. Comput. Phys. Commun. 182, 1805-1809 (2011).
    • (2011) Comput. Phys. Commun , vol.182 , pp. 1805-1809
    • Londero, E.1    Schröder, E.2
  • 87
    • 34248550742 scopus 로고    scopus 로고
    • Oxidation entropies and enthalpies of ceria-zirconia solid solutions
    • G. Zhou, P. R. Shah, T. Kim, P. Fornasiero, R. J. Gorte, Oxidation entropies and enthalpies of ceria-zirconia solid solutions. Cat. Today 123, 86-93 (2007).
    • (2007) Cat. Today , vol.123 , pp. 86-93
    • Zhou, G.1    Shah, P.R.2    Kim, T.3    Fornasiero, P.4    Gorte, R.J.5
  • 88
  • 90
    • 0037080586 scopus 로고    scopus 로고
    • 2(110) as a function of oxygen pressure
    • 2(110) as a function of oxygen pressure. Phys. Rev. B 65, 035406-1-035406-4 (2001).
    • (2001) Phys. Rev. B , vol.65 , pp. 1-4
    • Reuter, K.1    Scheffler, M.2
  • 91
    • 1542344032 scopus 로고    scopus 로고
    • First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen
    • B. Meyer, First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen. Phys. Rev. B 69, 045416-1-045416-10 (2004).
    • (2004) Phys. Rev. B , vol.69 , pp. 1-10
    • Meyer, B.1
  • 92
    • 19644376158 scopus 로고    scopus 로고
    • M.: The steady state of heterogeneous catalysis studied by first-principles statistical mechanics
    • Reuter, K., Frenkel, D., M. Scheffler, M.: The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Phys. Rev. Lett. 93, 116105-1-116105-4 (2004).
    • (2004) Phys. Rev. Lett , vol.93 , pp. 1-4
    • Reuter, K.1    Frenkel, D.2    Scheffler, M.3
  • 94
    • 70349297049 scopus 로고    scopus 로고
    • Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation
    • M. Fronzi, A. Soon, B. Delley, E. Traversa, C. Stampfl, Stability and morphology of cerium oxide surfaces in an oxidizing environment: a first-principles investigation. J. Chem. Phys. 131, 104701-1-104701-16 (2009).
    • (2009) J. Chem. Phys , vol.131 , pp. 1-16
    • Fronzi, M.1    Soon, A.2    Delley, B.3    Traversa, E.4    Stampfl, C.5
  • 96
    • 79959946078 scopus 로고    scopus 로고
    • Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations
    • M. Nolan, Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations. J. Mater. Chem. 21, 9160-9168 (2011).
    • (2011) J. Mater. Chem , vol.21 , pp. 9160-9168
    • Nolan, M.1
  • 99
    • 0031270497 scopus 로고    scopus 로고
    • 2(111) surfaces studied by scanning tunneling microscopy
    • 2(111) surfaces studied by scanning tunneling microscopy. Phys. Rev. Lett. 79, 4222-4225 (1997).
    • (1997) Phys. Rev. Lett , vol.79 , pp. 4222-4225
    • Norenberg, H.1    Briggs, G.A.D.2
  • 100
    • 0141967410 scopus 로고    scopus 로고
    • 2(111) surfaces after annealing studied by STM
    • 2(111) surfaces after annealing studied by STM. Surf. Sci. 424, L352-L355 (1999).
    • (1999) Surf. Sci , vol.424 , pp. 352-355
    • Nörenberg, H.1    Briggs, G.A.D.2
  • 101
    • 0242720759 scopus 로고    scopus 로고
    • 2(111) surfaces with different oxidation states: Surface structure and behavior of surface oxygen atoms
    • 2(111) surfaces with different oxidation states: surface structure and behavior of surface oxygen atoms. J. Phys. Chem. B 107, 11666-11673 (2003).
    • (2003) J. Phys. Chem. B , vol.107 , pp. 11666-11673
    • Namai, Y.1    Fukui, Y.2    Iwasawa, K.3
  • 105
    • 77957869003 scopus 로고    scopus 로고
    • Defect structure of ultrathin ceria films on Pt(111): Atomic views from scanning tunnelling microscopy
    • D. C. Grinter, R. Ithnin, L. Chi, C. L. Pang, G. Thornton, Defect structure of ultrathin ceria films on Pt(111): atomic views from scanning tunnelling microscopy. J. Phys. Chem. C 114, 17036-17041 (2010).
    • (2010) J. Phys. Chem. C , vol.114 , pp. 17036-17041
    • Grinter, D.C.1    Ithnin, R.2    Chi, L.3    Pang, C.L.4    Thornton, G.5
  • 112
    • 84856130148 scopus 로고    scopus 로고
    • Comment on Taming multiple valency with density functionals: A case study of defective ceria
    • G. Kresse, P. Blaha, J. L. F. da Silva, M. V. Ganduglia-Pirovano, Comment on Taming multiple valency with density functionals: a case study of defective ceria. Phys. Rev. B 72, 237101-1-237101-2 (2005).
    • (2005) Phys. Rev. B , vol.72 , pp. 1-2
    • Kresse, G.1    Blaha, P.2    da Silva, J.L.F.3    Ganduglia-Pirovano, M.V.4
  • 113
    • 33750942480 scopus 로고    scopus 로고
    • Oxygen vacancy formation and migration in ceria
    • M. Nolan, J. E. Fearon, G. W. Watson, Oxygen vacancy formation and migration in ceria. Solid State Ionics 177, 3069-3074 (2006).
    • (2006) Solid State Ionics , vol.177 , pp. 3069-3074
    • Nolan, M.1    Fearon, J.E.2    Watson, G.W.3
  • 115
    • 80054889510 scopus 로고    scopus 로고
    • Charge distribution and transport properties in reduced ceria phases: A review
    • E. Shoko, M. F. Smith, R. H. McKenzie, Charge distribution and transport properties in reduced ceria phases: a review. J. Phys. Chem. Solids 72, 1482-1494 (2011).
    • (2011) J. Phys. Chem. Solids , vol.72 , pp. 1482-1494
    • Shoko, E.1    Smith, M.F.2    McKenzie, R.H.3
  • 117
    • 0000155179 scopus 로고
    • J
    • M. P. Seah, J. Phys. F 10, 1043-1064 (1980).
    • (1980) Phys. F , vol.10 , pp. 1043-1064
    • Seah, M.P.1
  • 119
    • 84859322069 scopus 로고    scopus 로고
    • Water adsorption and its effect on the stability of low index stoichiometric and reduced surfaces of ceria
    • M. Molinari, S. C. Parker, D. C. Sayle, M. S. Islam, Water adsorption and its effect on the stability of low index stoichiometric and reduced surfaces of ceria. J. Phys. Chem. C 116, 7073-7082 (2012).
    • (2012) J. Phys. Chem. C , vol.116 , pp. 7073-7082
    • Molinari, M.1    Parker, S.C.2    Sayle, D.C.3    Islam, M.S.4
  • 120
    • 84868118380 scopus 로고    scopus 로고
    • Ab initio thermodynamics of intrinsic oxygen vacancies in ceria
    • C. B. Gopal, A. van de Walle, Ab initio thermodynamics of intrinsic oxygen vacancies in ceria. Phys. Rev. B 86, 134117-1-134117-8 (2012).
    • (2012) Phys. Rev. B , vol.86 , pp. 1-8
    • Gopal, C.B.1    van de Walle, A.2
  • 125
    • 0028714992 scopus 로고
    • 5(001): Defect states and chemisorption
    • 5(001): defect states and chemisorption. Surf. Sci. 321, 133-144 (1994).
    • (1994) Surf. Sci , vol.321 , pp. 133-144
    • Zhang, Z.1    Henrich, V.E.2
  • 126
    • 0029208022 scopus 로고
    • 2O5(001) surface using scanning tunneling microscopy
    • 2O5(001) surface using scanning tunneling microscopy. Surf. Sci. 322, 293-300 (1995).
    • (1995) Surf. Sci , vol.322 , pp. 293-300
    • Smith, R.L.1    Lu, W.2    Rohrer, G.S.3
  • 127
    • 0030105696 scopus 로고    scopus 로고
    • Tip induced changes of atomic scale images of the vanadium pentoxide surface
    • R. A. Goschke, K. Vey, M. Maier, U. Walter, E. Goering, M. Klemm, S. Horn, Tip induced changes of atomic scale images of the vanadium pentoxide surface. Surf. Sci. 348, 305-310 (1996).
    • (1996) Surf. Sci , vol.348 , pp. 305-310
    • Goschke, R.A.1    Vey, K.2    Maier, M.3    Walter, U.4    Goering, E.5    Klemm, M.6    Horn, S.7
  • 128
    • 0033328488 scopus 로고    scopus 로고
    • Thermal reduction of vanadium pentoxide: An XPD study
    • K. Devriendt, H. Poelman, L. Fiermans, Thermal reduction of vanadium pentoxide: an XPD study. Surf. Sci. 433-435, 734-739 (1999).
    • (1999) Surf. Sci , vol.433-435 , pp. 734-739
    • Devriendt, K.1    Poelman, H.2    Fiermans, L.3
  • 129
    • 4043105536 scopus 로고    scopus 로고
    • Photoelectron spectroscopy study of oxygen vacancy on vanadium oxides surface
    • Q. H. Wu, A. Thissen, W. Jaegermann, M. L. Liu, Photoelectron spectroscopy study of oxygen vacancy on vanadium oxides surface. Appl. Surf. Sci. 236, 473-478 (2004).
    • (2004) Appl. Surf. Sci , vol.236 , pp. 473-478
    • Wu, Q.H.1    Thissen, A.2    Jaegermann, W.3    Liu, M.L.4
  • 131
    • 0001659581 scopus 로고
    • Optical absorption coefficient of vanadium pentoxide single crystals
    • N. Kenny, C. R. Kannerwurf, D. H. Whitmore, Optical absorption coefficient of vanadium pentoxide single crystals. J. Phys. Chem. Solids 27, 1237-1246 (1966).
    • (1966) J. Phys. Chem. Solids , vol.27 , pp. 1237-1246
    • Kenny, N.1    Kannerwurf, C.R.2    Whitmore, D.H.3
  • 133
    • 67249091677 scopus 로고    scopus 로고
    • 5-x: An ab initio study
    • 5-x: an ab initio study. J. Chem. Phys. 130, 214704-1-214704-10 (2009).
    • (2009) J. Chem. Phys , vol.130 , pp. 1-10
    • Xiao, Z.R.1    Guo, G.Y.2
  • 136
    • 2742605691 scopus 로고    scopus 로고
    • Druzinic: Electronic properties structure and adsorption at vanadium oxide: Density functional theory studies
    • K. Hermann, M. Witko, Druzinic: electronic properties, structure and adsorption at vanadium oxide: density functional theory studies. Faraday Discuss. 114, 53-66 (1999).
    • (1999) Faraday Discuss , vol.114 , pp. 53-66
    • Hermann, K.1    Witko, M.2
  • 138
    • 33646343022 scopus 로고    scopus 로고
    • Oxidation energies of transition metal oxides within the GGA+U framework
    • L. Wang, T. Maxisch, G. Ceder, Oxidation energies of transition metal oxides within the GGA+U framework. Phys. Rev. B 73, 195107-1-195107-6 (2006).
    • (2006) Phys. Rev. B , vol.73 , pp. 1-6
    • Wang, L.1    Maxisch, T.2    Ceder, G.3
  • 139
    • 14644387573 scopus 로고    scopus 로고
    • Reduction and re-oxidation of molybdena and vanadia: DFT cluster model studies
    • R. Tokartz-Sobieraj, M. Witko, R. Gryboś, Reduction and re-oxidation of molybdena and vanadia: DFT cluster model studies. Catal. Today 99, 241-253 (2005).
    • (2005) Catal. Today , vol.99 , pp. 241-253
    • Tokartz-Sobieraj, R.1    Witko, M.2    Gryboś, R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.