DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple
作者： Alberto Fraccarollo , Maurizio Cossi , Leonardo Marchese
DOI: 10.1016/J.CPLETT.2010.06.029
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摘要: Abstract The periodic structure of layered hydrotalcite (HT) with Mg/Al 2:1 ratio is optimized various intercalated anions, namely mono- and di-hydrated chloride, nitrate, carbonate, iodide triiodide. geometrical parameters are in good agreement the available experimental data, so that triiodide structure, not yet characterized experimentally, provides a reliable estimate expected interlayer distance. change formation energy iodide/triiodide redox potential upon intercalation HT also estimated, to evaluate possible use this environment as contact electrolyte dye-sensitized solar cells.
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P. Jeffrey Hay, Willard R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Journal of Chemical Physics. ,vol. 82, pp. 299- 310 ,(1985) , 10.1063/1.448975
Brian E. Hardin, Eric T. Hoke, Paul B. Armstrong, Jun-Ho Yum, Pascal Comte, Tomás Torres, Jean M. J. Fréchet, Md Khaja Nazeeruddin, Michael Grätzel, Michael D. McGehee, Increased light harvesting in dye-sensitized solar cells with energy relay dyes Nature Photonics. ,vol. 3, pp. 406- 411 ,(2009) , 10.1038/NPHOTON.2009.96
Fabrice Leroux, Christine Taviot-Guého, None, Fine tuning between organic and inorganic host structure: new trends in layered double hydroxide hybrid assemblies Journal of Materials Chemistry. ,vol. 15, pp. 3628- 3642 ,(2005) , 10.1039/B505014F
Randall T. Cygan, Jeffery A. Greathouse, Hendrik Heinz, Andrey G. Kalinichev, Molecular models and simulations of layered materials Journal of Materials Chemistry. ,vol. 19, pp. 2470- 2481 ,(2009) , 10.1039/B819076C
Petr Kovář, Miroslav Pospíšil, Eva Káfuňková, Kamil Lang, František Kovanda, Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments. Journal of Molecular Modeling. ,vol. 16, pp. 223- 233 ,(2010) , 10.1007/S00894-009-0537-7
Petr Kovář, M. Pospíšil, M. Nocchetti, P. Čapková, Klára Melánová, Molecular modeling of layered double hydroxide intercalated with benzoate, modeling and experiment. Journal of Molecular Modeling. ,vol. 13, pp. 937- 942 ,(2007) , 10.1007/S00894-007-0217-4
Giuseppe M. Lombardo, Giuseppe C. Pappalardo, Ferdinando Costantino, Umberto Costantino, Michele Sisani, Thermal Effects on Mixed Metal (Zn/Al) Layered Double Hydroxides: Direct Modeling of the X-Ray Powder Diffraction Line Shape Through Molecular Dynamics Simulations Chemistry of Materials. ,vol. 20, pp. 5585- 5592 ,(2008) , 10.1021/CM801053D
Ikuko Fujita, Kazuyuki Kuroda, Makoto Ogawa, Adsorption of alcohols from aqueous solutions into a layered silicate modified with octyltrichlorosilane Chemistry of Materials. ,vol. 17, pp. 3717- 3722 ,(2005) , 10.1021/CM048023Q
Krijn P. de Jong, Leon C. A. van den Oetelaar, Eelco T. C. Vogt, Sonja Eijsbouts, Abraham J. Koster, Heiner Friedrich, Petra E. de Jongh, High-Resolution Electron Tomography Study of an Industrial Ni-Mo/γ-Al2O3 Hydrotreating Catalyst Journal of Physical Chemistry B. ,vol. 110, pp. 10209- 10212 ,(2006) , 10.1021/JP061584F
Ahmet N. Ay, Birgül Zümreoglu-Karan, Luis Mafra, A Simple Mechanochemical Route to Layered Double Hydroxides: Synthesis of Hydrotalcite‐Like Mg‐Al‐NO3‐LDH by Manual Grinding in a Mortar Zeitschrift für anorganische und allgemeine Chemie. ,vol. 635, pp. 1470- 1475 ,(2009) , 10.1002/ZAAC.200801287