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[资源] Chem. Rev综述：Theoretical Studies on Anatase and Less Common TiO2 Phases

题目为Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials
从体相和表面性质以及纳米材料角度来开展对锐钛矿及研究较少的其它晶相二氧化钛的理论计算研究
作者为Filippo De Angelis †, Cristiana Di Valentin ‡, Simona Fantacci †, Andrea Vittadini §, 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.
全文共46页，参考文献421页。
在过去几十年中，越来越严重的环境和能源问题驱使大量的科研兴趣集中于对异相半导体光催化的研究。光催化可以利用太阳光来破坏有毒分子的结构从而修复环境；也可以选择性合成具有特别功能的有机物；也可以用来光解水产氢和把太阳能转化为电能。二氧化钛由于具有量多、无毒以及在各种环境下高度稳定等特点，成为了异相光催化反应剂中研究最多的光催化剂。与之相应的大量工作选择从不同角度对二氧化钛材料进行了研究，包括从合成、表征、原子分子水平以及理论计算角度等角度对二氧化钛的物理化学性质进行了研究。因为此篇文章的描述对象限定于二氧化钛的理论计算方面，所以笔者无法对二氧化钛所有方面的工作进行一个详尽的描述。因此，在这篇文章中，作者几乎完全忽略了金红石相二氧化钛的研究工作，因为读者可以从其他相关的综述文章获取相关的知识。作者主要集中于对锐钛矿和其它晶相的二氧化钛的理论计算工作进行了综述。这篇文章中所提到的大多数研究工作都是理论计算方面的研究成果，

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 Remarks

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附件 1 : 2014-cr500055qTheoretical_Studies_on_Anatase_and_Less_Common_TiO2_Phases_Bulk,_Surfaces,_and_Nanomaterials_(Review).pdf

2014-06-14 14:00:52, 42.66 M