Theoretical study of the thermodynamic and kinetic factors influence on nanosized titanium dioxide particles growth features

Автор: Grishina M.A., Potemkin A.V., Bolshakov O.I., Potemkin V.A.

Журнал: Вестник Южно-Уральского государственного университета. Серия: Химия @vestnik-susu-chemistry

Рубрика: Физическая химия

Статья в выпуске: 3 т.7, 2015 года.

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A theoretical study of the crystal lattice of titanium dioxide (anatase), its spatial and thermodynamic characteristics, face growth characteristics and ways of formation of its macromolecular structures is performed. It is shown that the growth along c axis of the crystal is more favorable thermodynamically. The variants for controlling of the growth of various faces by introducing of the acidic and basic components, as well as by temperature changes are proposed.

Titanium dioxide, anatase, nanostructure, thermodynamic calculations, kinetic features

Короткий адрес: https://sciup.org/147160321

IDR: 147160321

Список литературы Theoretical study of the thermodynamic and kinetic factors influence on nanosized titanium dioxide particles growth features

  • Macwan, D.P. Review on Nano-TiO2 Sol-Gel Type Syntheses and its Applications/D.P. Macwan, P.N. Dave, S. Chaturvedi//Journal of Materials Science. -2011. -Vol. 46. -No. 11. -P. 3669-3686.
  • Panchromatic Light Harvesting by Dye-and Quantum Dot-Sensitized Solar Cells/J.H. Yum, J.W. Lee, Y. Kim et al.//Solar Energy. -2014. -Vol. 109. -P. 183-188.
  • Tachikawa, T. Evidence for Crystal-Face-Dependent TiO2 Photocatalysis from Single-Molecule Imaging and Kinetic Analysis/T. Tachikawa, S. Yamashita, T. Majima//Journal of the American Chemical Society. -2011. -Vol. 133. -P. 7197-7204.
  • Thomas, A.G. Adsorption of Organic Molecules on Rutile TiO2 and Anatase TiO2 Single Crystal Surfaces/A.G. Thomas, K.L. Syres//Chemical Society Reviews. -2012. -Vol. 41. -P. 4207-4217.
  • Henderson, M.A. Molecular-Level Insights into Photocatalysis from Scanning Probe Microscopy Studies on TiO2(110)/M.A. Henderson, I. Lyubinetsky//Chemical Reviews. -2013. -Vol. 113. -No. 6. -P. 4428-4455.
  • DFT Study of Bare and Dye-Sensitized TiO2 Clusters and Nanocrystals/M.J. Lundqvist, M. Nilsing, P. Persson et al.//International Journal of Quantum Chemistry. -2013. -Vol. 106. -No. 15. -P. 3214-3234.
  • Vittadini, A. Chemistry of and on TiO2-Anatase Surfaces by DFT Calculations: a Partial Review/A. Vittadini, M. Casarin, A. Selloni//Theoretical Chemistry Accounts. -2007. -Vol. 117. -No. 5-6. -P. 663-671.
  • Andreev, A.S. Atomic Hydrogen Activated TiO2Nanocluster: DFT Calculations/A.S. Andreev, V.N. Kuznetsov, Yu.V. Chizhov//The Journal of Physical Chemistry C. -2012. -Vol. 116. -No. 34. -P. 18139-18145.
  • Large Polyoxotitanate Clusters: Well-Defined Models for Pure-Phase TiO2 Structures and Surfaces/J.B. Benedict, R. Freindorf, E. Trzop et al.//Journal of the American Chemical Society. -2010. -Vol. 132. -P. 13669-13671.
  • Seisenbaeva, G.A. Solution Equilibrium behind the Room-Temperature Synthesis of Nanocrystalline Titanium Dioxide/G.A. Seisenbaeva, G. Daniel, J.M. Nedelecet et al.//Nanoscale. -2013. -Vol. 5. -P. 3330-3336.
  • Howard, C.J. Structural and Thermal Parameters for Rutile and Anatase/C.J. Howard, T.M. Sabine, F. Dickson//Acta Crystallographica. Section B. -1991. -Vol. 47. -P. 462-468.
  • Потемкин, В.А. Новые представления об объемной форме молекул/В.А. Потемкин, Е.В. Барташевич, А.В. Белик//Журн. общ. химии. -1995. -Т. 65. -№ 2. -С. 205-208.
  • Потемкин, В.А. Расчет атомных радиусов с поправкой на электростатические взаимодействия/В.А. Потемкин, Е.В. Барташевич, А.В. Белик//Журн. физ. химии. -1995. -Т. 69. -№ 1. -С. 106-109.
  • Потемкин, В.А., Новые подходы к прогнозу термодинамических параметров веществ по молекулярным данным/В.А. Потемкин, Е.В. Барташевич, А.В. Белик//Журн. физ. химии. -1996. -Т. 70. -№ 3. -С. 448-452.
  • Потемкин, В.А. Модель расчета атомных объемных характеристик в молекулярных системах./В.А. Потемкин, Е.В. Барташевич, А.В. Белик//Журн. физ. химии. -1998. -Т. 72. -№ 4. -С. 650-656.
  • A Method for Multiconformational Modeling of the Three-Dimensional Shape of a Molecule/E.V. Bartashevich, V.A. Potemkin, M.A. Grishinaet et al.//Journal of Structural Chemistry. -2002. -Vol. 43. -No. 6. -P. 1033-1039.
  • Genetic Algorithm for Predicting Structures and Properties of Molecular Aggregates in Organic Substances/M.A. Grishina, E.V. Bartashevich, V.A. Potemkin et al.//Journal of Structural Chemistry. -2002. -Vol. 43. -No. 6. -P. 1040-1044.
  • Potemkin, V.A. Formation of Liotropic Features of Zirconium Oxyhydrate Gels/V.A. Potemkin, Yu.I. Sukharev//Chemical Physics Letters. -2003. -Vol. 371. -P. 626-633.
  • Potemkin, V.A. Conformational States of Triosmium Clusters with Aminoacid Ligands: A Theoretical Study/V.A. Potemkin, V.A. Maksakov, V.P. Kirin//Journal of Structural Chemistry. -2003. -Vol. 44. -No. 5. -P. 741-747.
  • New Type of Phase Transformation in Gas Hydrate Forming System at High Pressures. Some Experimental and Computational Investigations of Clathrate Hydrates Formed in the SF6-H2O/E.Ya. Aladko, A.I. Ancharov, S.V. Goryainov et al.//The Journal of Physical Chemistry B. -2006. -Vol. 110. -No. 42. -P. 21371-21376.
  • Potemkin, V.A. Theoretical study of the conformational features of triosmium clusters/V.A. Potemkin, N.N. Ivshina, V.A. Maksakov//Journal of Structural Chemistry. -Vol. 50. -No. 1. -P. 143-151.
  • Compressibility of Gas Hydrates/A.Yu. Manakov, A.Yu. Likhacheva, V.A. Potemkin et al.//ChemPhysChem. -2011. -Vol. 12. -No. 13. -P. 2476-2484.
  • Mortier, W.J. Electronegativity Equalization: Application and Parametrization/W.J. Mortier, K.Van Genechten, J. Gasteiger//Journal of the American Chemical Society. -1985. -Vol. 107. -P. 829-835.
  • Okazaki, S. The Adsorption of Basic Alpha-Amino-Acids in an Aqueous-Solution by Titanium (IV) Oxide/S. Okazaki, T. Aoki, K. Tani//Bulletin of the Chemical Society of Japan. -1981. -Vol. 54. -P. 1595-1599.
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