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. © 2010 Elsevier B.V. All rights reserved.
DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple
FRACCAROLLO, Alberto;COSSI, Maurizio;MARCHESE, Leonardo
2010-01-01
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. © 2010 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
