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[×ÊÔ´] Chem. Rev×ÛÊö£ºTheoretical Studies on Anatase and Less Common TiO2 Phases

ÌâĿΪTheoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials
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×÷ÕßΪFilippo De Angelis †, Cristiana Di Valentin ‡, Simona Fantacci †, Andrea Vittadini ¡ì, and Annabella Selloni *
Annabella Selloni graduated in physics at the University ¡°La Sapienza¡± (Roma, Italy), and received her Ph.D. degree from the Swiss Federal Institute of Technology (Lausanne, Switzerland) in 1979. After a postdoc at the IBM- T.J. Watson research center in Yorktown Heights, she held positions at the University ¡°La Sapienza¡±, at the International School for Advanced Studies (Trieste, Italy), and at the University of Geneva (Switzerland). In 1999 she joined the Department of Chemistry of Princeton University, where in 2008 she became the David B. Jones Professor of Chemistry. She has coauthored 250 publications, mostly in the fields of surface physics and chemistry. Her current research interests are mainly focused on metal oxide materials, surfaces and interfaces, photocatalysis, and photovoltaics.
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1. Introduction
2. Anatase Bulk: Electronic Properties
2.1. Remarks on Theoretical Methods
2.2. Band Structure
2.3. Polaronic States
2.3.1. Photoinduced Excitons and Intrinsic Polarons
2.3.2. Dopants Induced Polarons
2.3.3. Donors Induced Polarons (H and Li)
2.3.4. Surface Self-Trapped Polarons
2.4. Intrinsic Defects States
2.4.1. Oxygen Vacancies
2.4.2. Titanium Interstitials
2.4.3. Defect-Induced Ferromagnetism
2.4.4. Oxygen Interstitials
3. Anatase Surfaces: Energetics, Structure, and Reactivity
3.1. Clean Surfaces
3.1.1. Surface Energies
3.1.2. Surface Structure
3.1.3. Surface Defects
3.2. Adsorption of Small Molecules
3.2.1. Water
3.2.2. Molecular Oxygen
3.2.3. Methanol and Formic Acid
3.2.4. Water, Methanol, and Formic Acid at Step Edges on Anatase (101)
4. TIO2 Sensitization and Applications to Hybrid and Organic Photovoltaics
4.1. Dye and Coadsorbent Effects on TiO2
4.2. Insulating Metal Oxide Monolayers
4.3. Polymers¡¯ Morphology on TiO2
4.4. Quantum Dots on TiO2
5. Modeling TiO2 Nanoparticles
5.1. Shape, Size, and Phase Stability of TiO2 Nanocrystals
5.2. Molecular Dynamics of TiO2 Nanoparticles
5.3. Electronic Structure of TiO2 Nanocrystals
6. Less Common TiO2 Phases
6.1. Three-Dimensional Systems
6.1.1. Point Defects and Doping
6.2. Surfaces
6.3. Two-Dimensional Systems: Nanolayers, Nanosheets, and Films
6.3.1. Nanosheets
6.3.2. Adsorption
6.3.3. Point Defects and Doping
6.3.4. Supported Films
6.4. One-Dimensional Systems: Nanotubes
7. Concluding RemarksChem. Rev×ÛÊö£ºTheoretical Studies on Anatase and Less Common TiO2 Phases
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