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Volumn 27, Issue 11, 2015, Pages 3844-3851

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

Author keywords

[No Author keywords available]

Indexed keywords

ANODES; ELECTRON AFFINITY; ELECTRONIC STRUCTURE; IMAGE ENHANCEMENT; IONIZATION POTENTIAL; LITHIUM COMPOUNDS; LITHIUM-ION BATTERIES; QUANTUM CHEMISTRY; TRANSPARENT CONDUCTING OXIDES;

EID: 84931282090     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/acs.chemmater.5b00230     Document Type: Article
Times cited : (114)

References (84)
  • 1
    • 77956838396 scopus 로고    scopus 로고
    • Photocatalytic water splitting: Recent progress and future challenges
    • Maeda, K.; Domen, K. Photocatalytic water splitting: Recent progress and future challenges J. Phys. Chem. Lett. 2010, 1, 2655-2661
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 2655-2661
    • Maeda, K.1    Domen, K.2
  • 5
    • 84868353677 scopus 로고    scopus 로고
    • A New General Synthetic Strategy for Phase-Pure Complex Functional Materials
    • Green, D. C.; Glatzel, S.; Collins, A. M.; Patil, A. J.; Hall, S. R. A New General Synthetic Strategy for Phase-Pure Complex Functional Materials Adv. Mater. 2012, 24, 5767-5772
    • (2012) Adv. Mater. , vol.24 , pp. 5767-5772
    • Green, D.C.1    Glatzel, S.2    Collins, A.M.3    Patil, A.J.4    Hall, S.R.5
  • 6
    • 84888132497 scopus 로고    scopus 로고
    • Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds
    • Buckeridge, J.; Scanlon, D. O.; Walsh, A.; Catlow, C. R. A. Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds Comput. Phys. Commun. 2014, 185, 330-338
    • (2014) Comput. Phys. Commun. , vol.185 , pp. 330-338
    • Buckeridge, J.1    Scanlon, D.O.2    Walsh, A.3    Catlow, C.R.A.4
  • 7
    • 84898065022 scopus 로고    scopus 로고
    • Understanding doping anomalies in degenerate p -type semiconductor LaCuOSe
    • Scanlon, D. O.; Buckeridge, J.; Catlow, C. R. A.; Watson, G. W. Understanding doping anomalies in degenerate p -type semiconductor LaCuOSe J. Mater. Chem. C 2014, 2, 3429-3438
    • (2014) J. Mater. Chem. C , vol.2 , pp. 3429-3438
    • Scanlon, D.O.1    Buckeridge, J.2    Catlow, C.R.A.3    Watson, G.W.4
  • 9
    • 0037877706 scopus 로고
    • The principles determining the structure of complex ionic crystals
    • Pauling, L. The principles determining the structure of complex ionic crystals J. Am. Chem. Soc. 1929, 51, 1010-1026
    • (1929) J. Am. Chem. Soc. , vol.51 , pp. 1010-1026
    • Pauling, L.1
  • 11
    • 0009435874 scopus 로고
    • Conduction in polar crystals. I. Electrolytic conduction in solid salts
    • Mott, N. F.; Littleton, M. J. Conduction in polar crystals. I. Electrolytic conduction in solid salts Trans. Faraday Soc. 1938, 34, 485-499
    • (1938) Trans. Faraday Soc. , vol.34 , pp. 485-499
    • Mott, N.F.1    Littleton, M.J.2
  • 14
    • 35348875044 scopus 로고
    • Electrochemical Photolysis of Water at a Semiconductor Electrode
    • Fujishima, A.; Honda, K. Electrochemical Photolysis of Water at a Semiconductor Electrode Nature 1972, 238, 37-38
    • (1972) Nature , vol.238 , pp. 37-38
    • Fujishima, A.1    Honda, K.2
  • 15
    • 34748903608 scopus 로고    scopus 로고
    • 2-based nanocomposite materials
    • 2-based nanocomposite materials Chem. Phys. 2007, 339, 173-187
    • (2007) Chem. Phys. , vol.339 , pp. 173-187
    • Li, G.1    Gray, K.A.2
  • 17
  • 19
    • 33947470049 scopus 로고
    • The Structures of Anatase and Rutile
    • Cromer, D. T.; Herrington, K. The Structures of Anatase and Rutile J. Am. Chem. Soc. 1955, 77, 4708-4709
    • (1955) J. Am. Chem. Soc. , vol.77 , pp. 4708-4709
    • Cromer, D.T.1    Herrington, K.2
  • 29
    • 0346672084 scopus 로고
    • The absolute electrode potential: An explanatory note (Recommendations 1986)
    • Trasatti, S. The absolute electrode potential: An explanatory note (Recommendations 1986) J. Electroanal. Chem. 1986, 209, 417-428
    • (1986) J. Electroanal. Chem. , vol.209 , pp. 417-428
    • Trasatti, S.1
  • 30
    • 2142678191 scopus 로고
    • Spin trapping and electron spin resonance detection of radical intermediates in the photodecomposition of water at titanium dioxide particulate systems
    • Jaeger, C. D.; Bard, A. J. Spin trapping and electron spin resonance detection of radical intermediates in the photodecomposition of water at titanium dioxide particulate systems J. Phys. Chem. 1979, 83, 3146-3152
    • (1979) J. Phys. Chem. , vol.83 , pp. 3146-3152
    • Jaeger, C.D.1    Bard, A.J.2
  • 31
    • 33748258877 scopus 로고    scopus 로고
    • A review and recent developments in photocatalytic water-splitting using for hydrogen production
    • Ni, M.; Leung, M. K.; Leung, D. Y.; Sumathy, K. A review and recent developments in photocatalytic water-splitting using for hydrogen production Renewable Sustainable Enery Rev. 2007, 11, 401-425
    • (2007) Renewable Sustainable Enery Rev. , vol.11 , pp. 401-425
    • Ni, M.1    Leung, M.K.2    Leung, D.Y.3    Sumathy, K.4
  • 32
    • 81555200698 scopus 로고    scopus 로고
    • 2 Photocatalysis under UV/Visible Light: Selected Results and Related Mechanisms on Interfacial Charge Carrier Transfer Dynamics
    • PMID: 21919459
    • 2 Photocatalysis under UV/Visible Light: Selected Results and Related Mechanisms on Interfacial Charge Carrier Transfer Dynamics J. Phys. Chem. A 2011, 115, 13211-13241 (PMID: 21919459)
    • (2011) J. Phys. Chem. A , vol.115 , pp. 13211-13241
    • Kumar, S.G.1    Devi, L.G.2
  • 33
    • 0000018793 scopus 로고
    • Optical properties of rutile near its fundamental band gap
    • Amtout, A.; Leonelli, R. Optical properties of rutile near its fundamental band gap Phys. Rev. B 1995, 51, 6842-6851
    • (1995) Phys. Rev. B , vol.51 , pp. 6842-6851
    • Amtout, A.1    Leonelli, R.2
  • 34
    • 33947092223 scopus 로고
    • Heterogeneous photocatalytic decomposition of saturated carboxylic acids on titanium dioxide powder. Decarboxylative route to alkanes
    • Kraeutler, B.; Bard, A. J. Heterogeneous photocatalytic decomposition of saturated carboxylic acids on titanium dioxide powder. Decarboxylative route to alkanes J. Am. Chem. Soc. 1978, 100, 5985-5992
    • (1978) J. Am. Chem. Soc. , vol.100 , pp. 5985-5992
    • Kraeutler, B.1    Bard, A.J.2
  • 42
    • 84860916362 scopus 로고    scopus 로고
    • Anatase grain loaded brookite nanoflower hybrid with superior photocatalytic activity for organic degradation
    • Jiao, Y.; Chen, F.; Zhao, B.; Yang, H.; Zhang, J. Anatase grain loaded brookite nanoflower hybrid with superior photocatalytic activity for organic degradation Colloids Surf., A 2012, 402, 66-71
    • (2012) Colloids Surf., A , vol.402 , pp. 66-71
    • Jiao, Y.1    Chen, F.2    Zhao, B.3    Yang, H.4    Zhang, J.5
  • 46
    • 84864616519 scopus 로고    scopus 로고
    • 2(B): A comparison of LDA, GGA, and GGA+U density functional calculations
    • 2(B): A comparison of LDA, GGA, and GGA+U density functional calculations Phys. Rev. B 2012, 86 035147
    • (2012) Phys. Rev. B , vol.86 , pp. 035147
    • Morgan, B.J.1    Madden, P.A.2
  • 47
    • 84878218254 scopus 로고    scopus 로고
    • Design and Preparation of Materials for Advanced Electrochemical Storage
    • PMID: 23282038
    • Melot, B. C.; Tarascon, J.-M. Design and Preparation of Materials for Advanced Electrochemical Storage Acc. Chem. Res. 2013, 46, 1226-1238 (PMID: 23282038)
    • (2013) Acc. Chem. Res. , vol.46 , pp. 1226-1238
    • Melot, B.C.1    Tarascon, J.-M.2
  • 50
    • 0010059052 scopus 로고    scopus 로고
    • Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO
    • Zhang, S. B.; Wei, S. H.; Zunger, A. Intrinsic n -type versus p -type doping asymmetry and the defect physics of ZnO Phys. Rev. B 2001, 63 075205
    • (2001) Phys. Rev. B , vol.63 , pp. 075205
    • Zhang, S.B.1    Wei, S.H.2    Zunger, A.3
  • 57
    • 4544235448 scopus 로고
    • 2 Surfaces: Principles, Mechanisms, and Selected Results
    • 2 Surfaces: Principles, Mechanisms, and Selected Results Chem. Rev. 1995, 95, 735-758
    • (1995) Chem. Rev. , vol.95 , pp. 735-758
    • Linsebigler, A.L.1    Lu, G.2    Yates, J.T.3
  • 59
    • 84861378921 scopus 로고    scopus 로고
    • 2 Single-Crystalline Nanosheets with Specific Facets Exposed: Tuning Catalysts from Inert to Highly Reactive
    • PMID: 22559221
    • 2 Single-Crystalline Nanosheets with Specific Facets Exposed: Tuning Catalysts from Inert to Highly Reactive J. Am. Chem. Soc. 2012, 134, 8328-8331 (PMID: 22559221)
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 8328-8331
    • Lin, H.1    Li, L.2    Zhao, M.3    Huang, X.4    Chen, X.5    Li, G.6    Yu, R.7
  • 66
    • 34548433670 scopus 로고
    • Theory of the Dielectric Constants of Alkali Halide Crystals
    • Dick, B. G.; Overhauser, A. W. Theory of the Dielectric Constants of Alkali Halide Crystals Phys. Rev. 1958, 112, 90-103
    • (1958) Phys. Rev. , vol.112 , pp. 90-103
    • Dick, B.G.1    Overhauser, A.W.2
  • 67
    • 4344707777 scopus 로고    scopus 로고
    • Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials
    • Sokol, A. A.; Bromley, S. T.; French, S. A.; Catlow, C. R. A.; Sherwood, P. Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials Int. J. Quantum Chem. 2004, 99, 695-712
    • (2004) Int. J. Quantum Chem. , vol.99 , pp. 695-712
    • Sokol, A.A.1    Bromley, S.T.2    French, S.A.3    Catlow, C.R.A.4    Sherwood, P.5
  • 69
    • 84867500490 scopus 로고    scopus 로고
    • Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons
    • Dutta, G.; Sokol, A. A.; Catlow, C. R. A.; Keal, T. W.; Sherwood, P. Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons ChemPhysChem 2012, 13, 3453-3456
    • (2012) ChemPhysChem , vol.13 , pp. 3453-3456
    • Dutta, G.1    Sokol, A.A.2    Catlow, C.R.A.3    Keal, T.W.4    Sherwood, P.5
  • 71
    • 84898764513 scopus 로고    scopus 로고
    • Crystal electron binding energy and surface work function control of tin dioxide
    • Butler, K. T.; Buckeridge, J.; Catlow, C. R. A.; Walsh, A. Crystal electron binding energy and surface work function control of tin dioxide Phys. Rev. B 2014, 89 115320
    • (2014) Phys. Rev. B , vol.89 , pp. 115320
    • Butler, K.T.1    Buckeridge, J.2    Catlow, C.R.A.3    Walsh, A.4
  • 74
    • 84944675147 scopus 로고
    • Ab initio energy-adjusted pseudopotentials for elements of groups 13-17
    • Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preuß, H. Ab initio energy-adjusted pseudopotentials for elements of groups 13-17 Mol. Phys. 1993, 80, 1431-1441
    • (1993) Mol. Phys. , vol.80 , pp. 1431-1441
    • Bergner, A.1    Dolg, M.2    Küchle, W.3    Stoll, H.4    Preuß, H.5
  • 75
    • 26244461462 scopus 로고    scopus 로고
    • Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
    • Weigend, F.; Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297-3305
    • Weigend, F.1    Ahlrichs, R.2
  • 76
    • 2342430096 scopus 로고    scopus 로고
    • Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
    • Zhao, Y.; Lynch, B. J.; Truhlar, D. G. Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics J. Phys. Chem. A 2004, 108, 2715-2719
    • (2004) J. Phys. Chem. A , vol.108 , pp. 2715-2719
    • Zhao, Y.1    Lynch, B.J.2    Truhlar, D.G.3
  • 77
    • 0242341371 scopus 로고    scopus 로고
    • The General Utility Lattice Program (GULP)
    • Gale, J. D.; Rohl, A. L. The General Utility Lattice Program (GULP) Mol. Simul. 2003, 29, 291-341
    • (2003) Mol. Simul. , vol.29 , pp. 291-341
    • Gale, J.D.1    Rohl, A.L.2
  • 79
    • 33845518500 scopus 로고    scopus 로고
    • Influence of the exchange screening parameter on the performance of screened hybrid functionals
    • Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the exchange screening parameter on the performance of screened hybrid functionals J. Chem. Phys. 2006, 125 224106
    • (2006) J. Chem. Phys. , vol.125 , pp. 224106
    • Krukau, A.V.1    Vydrov, O.A.2    Izmaylov, A.F.3    Scuseria, G.E.4
  • 80
    • 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
  • 81
    • 27744460065 scopus 로고
    • Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium
    • Kresse, G.; Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium Phys. Rev. B 1994, 49, 14251-14269
    • (1994) Phys. Rev. B , vol.49 , pp. 14251-14269
    • Kresse, G.1    Hafner, J.2
  • 82
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 1996, 6, 15-50
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmüller, J.2
  • 83
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54, 11169-11186
    • (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 84
    • 25744460922 scopus 로고
    • Projector augmented-wave method
    • Blöchl, P. E. Projector augmented-wave method Phys. Rev. B 1994, 50, 17953-17979
    • (1994) Phys. Rev. B , vol.50 , pp. 17953-17979
    • Blöchl, P.E.1


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