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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 ¢ñ 6.3.2 Results for Method ¢ò 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