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Volumn 117, Issue 20, 2013, Pages 10589-10596

Effect of cations on the TiO2/acetonitrile interface structure: A molecular dynamics study

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE MOLECULES; ADSORPTION/DESORPTION; DENSITY DISTRIBUTIONS; DOUBLE LAYER STRUCTURE; DYE-SENSITIZED SOLAR CELLS; EFFECTIVE DIPOLE MOMENTS; MOLECULAR DYNAMICS SIMULATIONS; REVERSIBLE ADSORPTION;

EID: 84878149361     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4023822     Document Type: Article
Times cited : (26)

References (57)
  • 2
    • 84857820566 scopus 로고    scopus 로고
    • The Renaissance of Dye-Sensitized Solar Cells
    • Hardin, B. E.; Snaith, H. J.; McGehee, M. D. The Renaissance of Dye-Sensitized Solar Cells Nat. Photonics 2012, 6, 162-169
    • (2012) Nat. Photonics , vol.6 , pp. 162-169
    • Hardin, B.E.1    Snaith, H.J.2    McGehee, M.D.3
  • 3
    • 4644318927 scopus 로고    scopus 로고
    • Cation Effects in Nanocrystalline Solar Cells
    • Watson, D. F.; Meyer, G. J. Cation Effects in Nanocrystalline Solar Cells Coord. Chem. Rev. 2004, 248, 1391-1406
    • (2004) Coord. Chem. Rev. , vol.248 , pp. 1391-1406
    • Watson, D.F.1    Meyer, G.J.2
  • 11
    • 28844497891 scopus 로고    scopus 로고
    • Investigation of Cation-Induced Degradation of Dye-Sensitized Solar Cells for a New Strategy to Long-Term Stability
    • Nakade, S.; Kanzaki, T.; Kambe, S.; Wada, Y.; Yanagida, S. Investigation of Cation-Induced Degradation of Dye-Sensitized Solar Cells for a New Strategy to Long-Term Stability Langmuir 2005, 21, 11414-11417
    • (2005) Langmuir , vol.21 , pp. 11414-11417
    • Nakade, S.1    Kanzaki, T.2    Kambe, S.3    Wada, Y.4    Yanagida, S.5
  • 12
    • 35948951543 scopus 로고    scopus 로고
    • Effect of Inorganic Iodides on Performance of Dye-Sensitized Solar Cells
    • Wang, H.; Bell, J.; Desilvestro, J.; Bertoz, M.; Evans, G. Effect of Inorganic Iodides on Performance of Dye-Sensitized Solar Cells J. Phys. Chem. C 2007, 111, 15125-15131
    • (2007) J. Phys. Chem. C , vol.111 , pp. 15125-15131
    • Wang, H.1    Bell, J.2    Desilvestro, J.3    Bertoz, M.4    Evans, G.5
  • 13
    • 77951125270 scopus 로고    scopus 로고
    • Effect of Cations in Coadsorbate on Charge Recombination and Conduction Band Edge Movement in Dye-Sensitized Solar Cells
    • Ren, X.; Feng, Q.; Zhou, G.; Huang, C.-H.; Wang, Z.-S. Effect of Cations in Coadsorbate on Charge Recombination and Conduction Band Edge Movement in Dye-Sensitized Solar Cells J. Phys. Chem. C 2010, 114, 7190-7195
    • (2010) J. Phys. Chem. C , vol.114 , pp. 7190-7195
    • Ren, X.1    Feng, Q.2    Zhou, G.3    Huang, C.-H.4    Wang, Z.-S.5
  • 14
    • 71049191385 scopus 로고    scopus 로고
    • Effects of 4- tert -Butylpyridine and Li Ions on Photoinduced Electron Injection Efficiency in Black-Dye-Sensitized Nanocrystalline TiO2 Films
    • Katoh, R.; Kasuya, M.; Kodate, S.; Furube, A.; Fuke, N.; Koide, N. Effects of 4- tert -Butylpyridine and Li Ions on Photoinduced Electron Injection Efficiency in Black-Dye-Sensitized Nanocrystalline TiO2 Films J. Phys. Chem. C 2009, 113, 20738-20744
    • (2009) J. Phys. Chem. C , vol.113 , pp. 20738-20744
    • Katoh, R.1    Kasuya, M.2    Kodate, S.3    Furube, A.4    Fuke, N.5    Koide, N.6
  • 15
    • 0032495439 scopus 로고    scopus 로고
    • Relative Energetics at the Semiconductor/Sensitizing Dye/Electrolyte Interface
    • Zaban, A.; Ferrere, S.; Gregg, B. A. Relative Energetics at the Semiconductor/Sensitizing Dye/Electrolyte Interface J. Phys. Chem. B 1998, 102, 452-460
    • (1998) J. Phys. Chem. B , vol.102 , pp. 452-460
    • Zaban, A.1    Ferrere, S.2    Gregg, B.A.3
  • 21
    • 0035892159 scopus 로고    scopus 로고
    • 2 Films: Transient Photocurrent and Random-Walk Modeling Studies
    • 2 Films: Transient Photocurrent and Random-Walk Modeling Studies J. Phys. Chem. B 2001, 105, 11194-11205
    • (2001) J. Phys. Chem. B , vol.105 , pp. 11194-11205
    • Lagemaat, J.1    Frank, A.J.2
  • 23
    • 79952633399 scopus 로고    scopus 로고
    • Effect of Cations on the Interactions of Ru Dye and Iodides in Dye-Sensitized Solar Cells: A Density Functional Theory Study
    • Kusama, H.; Sugihara, H.; Sayama, K. Effect of Cations on the Interactions of Ru Dye and Iodides in Dye-Sensitized Solar Cells: A Density Functional Theory Study J. Phys. Chem. C 2011, 115, 2544-2552
    • (2011) J. Phys. Chem. C , vol.115 , pp. 2544-2552
    • Kusama, H.1    Sugihara, H.2    Sayama, K.3
  • 25
    • 43049095383 scopus 로고    scopus 로고
    • Atomistic Simulations of a Solid/liquid Interface: A Combined Force Field and First Principles Approach to the Structure and Dynamics of Acetonitrile near an Anatase Surface
    • Schiffmann, F.; Hutter, J.; VandeVondele, J. Atomistic Simulations of a Solid/liquid Interface: A Combined Force Field and First Principles Approach to the Structure and Dynamics of Acetonitrile near an Anatase Surface J. Phys.: Condens. Matter 2008, 20, 064206-064213
    • (2008) J. Phys.: Condens. Matter , vol.20 , pp. 064206-064213
    • Schiffmann, F.1    Hutter, J.2    Vandevondele, J.3
  • 29
    • 34547377304 scopus 로고    scopus 로고
    • New Six-Site Acetonitrile Model for Simulations of Liquid Acetonitrile and Its Aqueous Mixtures
    • Nikitin, A. M.; Lyubartsev, A. P. New Six-Site Acetonitrile Model for Simulations of Liquid Acetonitrile and Its Aqueous Mixtures J. Comput. Chem. 2007, 28, 2020-2026
    • (2007) J. Comput. Chem. , vol.28 , pp. 2020-2026
    • Nikitin, A.M.1    Lyubartsev, A.P.2
  • 30
    • 4444352768 scopus 로고    scopus 로고
    • A Refined Force Field for Molecular Simulation of Imidazolium-Based Ionic Liquids
    • Liu, Z.; Huang, S.; Wang, W. A Refined Force Field for Molecular Simulation of Imidazolium-Based Ionic Liquids J. Phys. Chem. B 2004, 108, 12978-12989
    • (2004) J. Phys. Chem. B , vol.108 , pp. 12978-12989
    • Liu, Z.1    Huang, S.2    Wang, W.3
  • 32
    • 2442650517 scopus 로고    scopus 로고
    • Conversion of Sunlight to Electric Power by Nanocrystalline Dye-Sensitized Solar Cells
    • Gratzel, M. Conversion of Sunlight to Electric Power by Nanocrystalline Dye-Sensitized Solar Cells J. Photochem. Photobiol. A: Chem. 2004, 164, 3-14
    • (2004) J. Photochem. Photobiol. A: Chem. , vol.164 , pp. 3-14
    • Gratzel, M.1
  • 35
    • 0000202909 scopus 로고    scopus 로고
    • Ewald Summation for Systems with Slab Geometry
    • Yeh, I.-C.; Berkowitz, M. L. Ewald Summation for Systems with Slab Geometry J. Chem. Phys. 1999, 111, 3155-3162
    • (1999) J. Chem. Phys. , vol.111 , pp. 3155-3162
    • Yeh, I.-C.1    Berkowitz, M.L.2
  • 36
    • 79959999377 scopus 로고    scopus 로고
    • R.E.D. Server: A Web Service for Deriving RESP and ESP Charges and Building Force Field Libraries for New Molecules and Molecular Fragments
    • Vanquelef, E.; Simon, S.; Marquant, G.; Garcia, E.; Klimerak, G.; Delepine, J. C.; Cieplak, P.; Dupradeau, F.-Y. R.E.D. Server: a Web Service for Deriving RESP and ESP Charges and Building Force Field Libraries for New Molecules and Molecular Fragments Nucleic Acids Res. 2011, 39, W511-W517
    • (2011) Nucleic Acids Res. , vol.39
    • Vanquelef, E.1    Simon, S.2    Marquant, G.3    Garcia, E.4    Klimerak, G.5    Delepine, J.C.6    Cieplak, P.7    Dupradeau, F.-Y.8
  • 40
    • 84878122413 scopus 로고    scopus 로고
    • Supercomputer MVS-100 K; Joint Supercomputer Center of the Russian Academy of Sciences.
    • Supercomputer MVS-100 K; Joint Supercomputer Center of the Russian Academy of Sciences. http://www.jscc.ru/eng/index.shtml.
  • 41
    • 19444363455 scopus 로고
    • A Study of Ion Pairing in Acetonitrile Solutions Containing Magnesium Perchlorate Using Attenuated Total Reflection FTIR Spectroscopy
    • Fawcett, W. R.; Liu, G. A Study of Ion Pairing in Acetonitrile Solutions Containing Magnesium Perchlorate Using Attenuated Total Reflection FTIR Spectroscopy J. Phys. Chem. 1992, 96, 4231-4236
    • (1992) J. Phys. Chem. , vol.96 , pp. 4231-4236
    • Fawcett, W.R.1    Liu, G.2
  • 42
    • 38749104264 scopus 로고    scopus 로고
    • Microsolvation of the Sodium and Iodide Ions and Their Ion Pair in Acetonitrile Clusters: A Theoretical Study
    • Nguyen, T.-N. V.; Hughes, S. R.; Peslherbe, G. H. Microsolvation of the Sodium and Iodide Ions and Their Ion Pair in Acetonitrile Clusters: A Theoretical Study J. Phys. Chem. B 2008, 112, 621-635
    • (2008) J. Phys. Chem. B , vol.112 , pp. 621-635
    • Nguyen, T.-N.V.1    Hughes, S.R.2    Peslherbe, G.H.3
  • 43
    • 0042701683 scopus 로고    scopus 로고
    • Aggregation of Ions in Methanol-Water Solutions of Sodium Halides
    • Hawlicka, E.; Swiatla-Wojcik, D. Aggregation of Ions in Methanol-Water Solutions of Sodium Halides J. Chem. Phys. 2003, 119, 2206-2213
    • (2003) J. Chem. Phys. , vol.119 , pp. 2206-2213
    • Hawlicka, E.1    Swiatla-Wojcik, D.2
  • 44
    • 57949105749 scopus 로고    scopus 로고
    • Ion Pair Formation in [bmim]I Ionic Liquids
    • Katoh, R.; Hara, M.; Tsuzuki, S. Ion Pair Formation in [bmim]I Ionic Liquids J. Phys. Chem. B 2008, 112, 15426-15430
    • (2008) J. Phys. Chem. B , vol.112 , pp. 15426-15430
    • Katoh, R.1    Hara, M.2    Tsuzuki, S.3
  • 45
    • 54349085899 scopus 로고    scopus 로고
    • Aggregation of Imidazolium Ionic Liquids in Molecular Liquids Studied by Small-Angle Neutron Scattering and NMR
    • Takamuku, T.; Honda, Y.; Fujii, K.; Kittaka, S. Aggregation of Imidazolium Ionic Liquids in Molecular Liquids Studied by Small-Angle Neutron Scattering and NMR Anal. Sci. 2008, 24, 1285-1290
    • (2008) Anal. Sci. , vol.24 , pp. 1285-1290
    • Takamuku, T.1    Honda, Y.2    Fujii, K.3    Kittaka, S.4
  • 50
    • 33748374124 scopus 로고
    • Statistical Mechanics of Isomerization Dynamics in Liquids and the Transition State Approximation
    • Chandler, D. Statistical Mechanics of Isomerization Dynamics in Liquids and the Transition State Approximation J. Chem. Phys. 1978, 68, 2959-2970
    • (1978) J. Chem. Phys. , vol.68 , pp. 2959-2970
    • Chandler, D.1
  • 51
    • 0000974347 scopus 로고    scopus 로고
    • Surface Diffusion Coefficients by Thermodynamic Integration: Cu on Cu(100)
    • Boisvert, G.; Mousseau, N.; Lewis, L. J. Surface Diffusion Coefficients by Thermodynamic Integration: Cu on Cu(100) Phys. Rev. B 1998, 58, 12667-12670
    • (1998) Phys. Rev. B , vol.58 , pp. 12667-12670
    • Boisvert, G.1    Mousseau, N.2    Lewis, L.J.3
  • 52
    • 33748114139 scopus 로고    scopus 로고
    • Development of an Equivalent Circuit Model of a Fuel Cell to Evaluate the Effects of Inverter Ripple Current
    • Choi, W.; Howze, J. W.; Enjeti, P. N. Development of an Equivalent Circuit Model of a Fuel Cell to Evaluate the Effects of Inverter Ripple Current J. Power Sources 2006, 158, 1324-1332
    • (2006) J. Power Sources , vol.158 , pp. 1324-1332
    • Choi, W.1    Howze, J.W.2    Enjeti, P.N.3
  • 56
    • 77952038232 scopus 로고    scopus 로고
    • Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface
    • Schiffmann, F.; VandeVondele, J.; Hutter, J.; Wirz, R.; Urakawa, A.; Baiker, A. Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface J. Phys. Chem. C 2010, 114, 8398-8404
    • (2010) J. Phys. Chem. C , vol.114 , pp. 8398-8404
    • Schiffmann, F.1    Vandevondele, J.2    Hutter, J.3    Wirz, R.4    Urakawa, A.5    Baiker, A.6
  • 57
    • 0000568140 scopus 로고    scopus 로고
    • Structure of Organic/Inorganic Interface in Assembled Materials Comprising Molecular Components. Crystal Structure of the Sensitizer Bis[(4,4′-carboxy-2,2′-bipyridine)(thiocyanato)]ruthenium(II)
    • Shklover, V.; Ovchinnikov, Yu. E.; Braginsky, L. S.; Zakeeruddin, S. M.; Gratzel, M. Structure of Organic/Inorganic Interface in Assembled Materials Comprising Molecular Components. Crystal Structure of the Sensitizer Bis[(4,4′-carboxy-2,2′-bipyridine)(thiocyanato)]ruthenium(II) Chem. Mater. 1998, 10, 2533-2541
    • (1998) Chem. Mater. , vol.10 , pp. 2533-2541
    • Shklover, V.1    Ovchinnikov, Yu.E.2    Braginsky, L.S.3    Zakeeruddin, S.M.4    Gratzel, M.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.