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• W2000756103 abstract "The periodic structure of layered hydrotalcite (HT) with Mg/Al 2:1 ratio is optimized with various intercalated anions, namely mono- and di-hydrated chloride, nitrate, carbonate, iodide and triiodide. The geometrical parameters are in good agreement with the available experimental data, so that the triiodide structure, not yet characterized experimentally, provides a reliable estimate of the expected interlayer distance. The change of the triiodide formation energy and iodide/triiodide redox potential upon intercalation in HT are also estimated, to evaluate the possible use of this environment as contact electrolyte in dye-sensitized solar cells." @default.
• W2000756103 created "2016-06-24" @default.
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• W2000756103 date "2010-07-01" @default.
• W2000756103 modified "2023-10-17" @default.
• W2000756103 title "DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple" @default.
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• W2000756103 doi "https://doi.org/10.1016/j.cplett.2010.06.029" @default.
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