Computational studies of the interactions of I^- and I₃^- with TiO₂ clusters: Implications for dye-sensitized solar cells

Keyphrases

• Computational Study 100%
• Adsorption 100%
• Dye-sensitized Solar Cells 100%
• Rutile 50%
• Dissociation 50%
• Anatase TiO2 50%
• Total Energy 50%
• Anatase Surface 50%
• Triiodide Ion 50%
• Strong Adsorption 50%
• Density Functional Theory (DFT) Calculations 50%
• TiO2 Surface 50%
• HOMO-LUMO 50%
• HOMO-LUMO Gap 50%
• Finite Clusters 50%
• Solvation Effect 50%
• Redox Species 50%

Chemistry

• Titanium Dioxide 100%
• Dye-Sensitized Solar Cell 100%
• Lowest Unoccupied Molecular Orbital 60%
• First Principle 20%
• Solvation 20%
• HOMO/LUMO Gap 20%
• Density Functional Theory 20%

Material Science

• Titanium Dioxide 100%
• Dye-Sensitized Solar Cell 100%
• Surface (Surface Science) 50%
• Density 25%
• Solvation 25%