| Abstract（inChinese) | 第1-7页 |
| Abstract（inEnglish) | 第7-9页 |
| Chapter 1 Introduction | 第9-22页 |
| 1．1 Research Progress | 第9-17页 |
| 1．2 Research Objective & Methods | 第17-19页 |
| 1．3 References | 第19-22页 |
| Chapter 2 Theoretical Background | 第22-33页 |
| 2．1 The Introduction to DFT | 第22-32页 |
| 2．2 References | 第32-33页 |
| Chapter 3 The adsorption of CO on MgO （001） Perfect and Defect Surfaces: Embedded Cluster Model Study | 第33-51页 |
| 3．1 Introduction | 第33-37页 |
| 3．2 Calculation Models and Details | 第37-40页 |
| 3．3 Results and Discussion | 第40-47页 |
| 3．3．1 MgO （001） Surface Relaxation and Rumpling | 第40-42页 |
| 3．3．2 The Geometries and Adsorption Energies | 第42-44页 |
| 3．3．3 Vibration Frequency Shift of CO | 第44-46页 |
| 3．3．4 The Orbital Interaction Analysis | 第46-47页 |
| 3．4 Conclusion | 第47-49页 |
| 3．5 References | 第49-51页 |
| Chapter 4 Theoretical Study of O_2 Adsorption at Regular and Defect sites of MgO （001）S urface | 第51-65页 |
| 4．1 Introduction | 第51-52页 |
| 4．2 Calculation Models and Details | 第52-55页 |
| 4．3 Results and Discussion | 第55-63页 |
| 4．3．1 The Adsorption of O_2 at Regular, Edge and Corner sites | 第55-59页 |
| 4．3．1．1 Geometries and Adsorption Energies | 第55-58页 |
| 4．3．1．2 The Charge, Overlap-population and Vibrational Frequency Analysis | 第58-59页 |
| 4．3．2 The Adsorption of O_2 at F, F~+, F~(2+), or V,V~-, V~(2-) Center | 第59-63页 |
| 4．3．2．1 Geometries, Adsorption Energies and Charge Analysis | 第59-62页 |
| 4．3．2．2 The Potential Energy Curve of O_2 at Neutral Oxygen Vacancy Site | 第62-63页 |
| 4．4 Conclusion | 第63-64页 |
| 4．5 References | 第64-65页 |
| Chapter 5 The Adsorption of Cl_2 on MgO （001） Surface Supported Sodium Monolayers:Periodic DFT Study | 第65-77页 |
| 5．1 Introduction | 第65-66页 |
| 5．2 Calculation Models and Details | 第66-68页 |
| 5．3 Results and Discussion | 第68-75页 |
| 5．3．1 Optimized Structures and Adsorption Energies | 第68-70页 |
| 5．3．2 The Natural Charge Analysis | 第70-71页 |
| 5．3．3 Band Structure and DOSAnalysis | 第71-74页 |
| 5．3．4 Comparison with the System of CO-Na-MgO （001） Surface | 第74-75页 |
| 5．4 Conclusion | 第75-76页 |
| 5．5 References | 第76-77页 |
| Chapter 6 The adsorption and dissociation of N2O at regular and defect sites of MgO （001） surface | 第77-91页 |
| 6．1 Introduction | 第77-78页 |
| 6．2 Calculation Modelsand Details | 第78-82页 |
| 6．3 Results and Discussion | 第82-88页 |
| 6．3．1 The Adsorption of N_2O at Low-coordinated Sites | 第82-83页 |
| 6．3．2 N_2O adsorption at vacancy site of MgO （001） surface | 第83-86页 |
| 6．3．3 Comparison with NO Adsorbed at Oxygen Vacancy Site | 第86-88页 |
| 6．4 Conclusion | 第88-89页 |
| 6．5 References | 第89-91页 |
| Summary | 第91-92页 |
| Publications During My Master Study | 第92-95页 |
| Acknowledgement | 第95页 |
