三氧化钨（WO3）是一类重要的功能材料，因具有独特的光致/电致变色和气敏/湿敏特性，以及其在多相催化和光催化等领域中的重要应用而备受关注。金华著的《三氧化钨表面化学的理论研究(英文版)》主要运用密度泛函理论（DFT）方法，综合分析了三氧化钨半导体材料的电子结构和表面化学反应性质，包括三氧化钨体相及表面的几何结构和电子性质、表面催化氧化活性及掺杂改性等多个方面。为深入了解该类功能材料特性的来源和相关多相催化剂的设计与研制提供可靠的理论依据。

Chapter 1 Introduction
1.1 Applications of Tungsten Trioxide
1.1.1 Coloration
1.1.2 Gas Sensors
1.1.3 Photo-catalytic Degradation
1.1.4 Water-splitting Electrode
1.2 Research Progress in WO3 Bulk
1.3 Research Progress in ( WO3 ) n Clusters
1.4 Research Progress in WO3 (001) Surface
1.4.1 Surface Configuration and Surface Energy
1.4.2 Electronic Structure
1.5 Research in CO Oxidation on WO3(001) Surface
1.6 Research Progress in Transition Metal-doped
WO3 (001) Surface
1.7 Research in Water Splitting on WO3 (001) Surface
1.8 Research Objective
Chapter 2 Geometry and Electronic Structures of WO3 Bulk
2.1 Introduction
2.2 Computational Details
2.3 Results and Discussion
2.3.1 Structural and Electronic Properties of RT-Monoclinic WO3
2.3.2 Structural and Electronic Properties of Simple Cubic WO3
2.3.3 Structural and Electronic Properties of Tetragonal WO3
2.3.4 Structural and Electronic Properties of LT-Monoclinic WO3
2.3.5 Structural and Electronic Properties of Orthorhombic WO3
2.3.6 Structural and Electronic Properties of Triclinic WO3
2.3.7 Structural and Electronic Properties of Hexagonal WO3
2.4 Conclusions
Chapter 3 Geometry and Electronic Structures of ( WO3 )n Clusters
( n = 1～6) and WO3(001) Solid Surface
3.1 Introduction
3.2 Computational Details
3.3 Results and Discussion
3.3.1 Stability of Reconstructed Cubic WO3 (001)
Surfaces
3.3.2 Geometry of the Relaxed
Surface
3.3.3 Electronic Structure of the Relaxed
WO3 (001) Surface
3.3.4 STM Simulations of Reconstructed WO3 (001)
Surfaces
3.3.5 Comparisons Between WO3 (001) Surface and
the ( WO3 ) n Clusters
3.3.6 Adsorptions of BH3 Molecule on WO3 (001) Surface
and W6Ols Cluster
3.4 Conclusions
Chapter 4 Mechanism of CO Oxidation on WO3 (001) Surface
4.1 Introduction
4.2 Computational Details
4.3 Results and Discussion
4.3.1 Surface Oxygen Species and Oxygen Vacancy on
W03 (001) Surface
4.3.2 Adsorption of CO on WO3 (001) Surface
4.3.3 Oxidation of CO on WO3 (001) Surface
4.4 Conclusions
Chapter 5 Geometry and Electronic Structures of Transition
Metal.doped WO3 (001) Surface
5.1 Introduction
5.2 Computational Details
5.3 Results and Discussion
5.3.1 Structures and Thermodynamic Stabilities of the M-doped
WO3 (001) Surfaces
5.3.2 Electronic Structures of the Ta-doped WO3 (001)
Surfaces
5.3.3 Oxidation of CO Molecule on the Ta-W6f Doped
WO3 (001) Surfaces
5.4 Conclusions
Chapter 6 Photo-oxidation of Water on Tungsten Trioxide
6.1 Introduction
6.2 Computational Details
6.2.1 Water-splitting Reactions
6.2.2 Methods
6.2.3 Models
6.3 Results and Discussion
6.3.1 Results for Method Ⅰ
6.3.2 Results for Method Ⅱ
6.4 Conclusions
Chapter 7 Concluding Remarks
Appendix A Theoretical Background
A.1 Density Functional Theory
A.2 Exchange and Correlation
A.3 Plane-wave Basis Set Combined with Atomic-orbital Basis Set
A.4 Scanning Tunneling Microscope
A.5 Work Function
References