TY - JOUR
T1 - DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple
AU - FRACCAROLLO, Alberto
AU - COSSI, Maurizio
AU - MARCHESE, Leonardo
N1 - Funding Information:
This work was funded by EU in the framework of the Seventh Programme, ‘Novel materials for energy applications’, through the project INNOVASOL (‘Innovative Materials for Future Generation Excitonic Solar Cells’). Thanks are due to prof. M. Grätzel from EPFL, Lausanne for many helpful discussions.
PY - 2010
Y1 - 2010
N2 - 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.
AB - 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.
KW - Chlorine compounds, Hydrates, Redox reactions, Solar cells, Solar energy
KW - Dye-Sensitized solar cell, Experimental data, Formation energies, Geometrical parameters, Hydrated chlorides, Hydrotalcites, Interlayer distance, Iodide/tri-iodide, Redox couple, Redox potentials, Reliable estimates, Triiodide
KW - Periodic structures
KW - Chlorine compounds, Hydrates, Redox reactions, Solar cells, Solar energy
KW - Dye-Sensitized solar cell, Experimental data, Formation energies, Geometrical parameters, Hydrated chlorides, Hydrotalcites, Interlayer distance, Iodide/tri-iodide, Redox couple, Redox potentials, Reliable estimates, Triiodide
KW - Periodic structures
UR - https://iris.uniupo.it/handle/11579/43800
U2 - 10.1016/j.cplett.2010.06.029
DO - 10.1016/j.cplett.2010.06.029
M3 - Article
SN - 0009-2614
VL - 494
SP - 274
EP - 278
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -