| 摘要 | 第4-7页 |
| Abstract | 第7-10页 |
| Chapter 1 Introduction | 第14-27页 |
| 1.1 Experimental results | 第14-18页 |
| 1.2 Theoreticalwork | 第18-22页 |
| 1.2.1 Propylene oxidized to acrolein on MoO_3/Bi_2O_3 surface | 第18-20页 |
| 1.2.2 Propylene oxidized to acrolein on other oxides | 第20-21页 |
| 1.2.3 Other substances react on MoO_3 surface | 第21-22页 |
| 1.3 Our goal and work | 第22-24页 |
| References | 第24-27页 |
| Chapter 2 The Computation Methods and Theories | 第27-38页 |
| 2.1 Density functional theory | 第27-28页 |
| 2.2 Exchange-correlation functional | 第28-29页 |
| 2.3 Bloch theorem and plane-wave approach | 第29-30页 |
| 2.4 Electronic band structure | 第30-31页 |
| 2.5 Phonon and computation methods | 第31-35页 |
| 2.6 Surface phase diagram (Bi_2O_3 is taken as example) | 第35-37页 |
| References | 第37-38页 |
| Chapter 3 Properties of MoO_3 and Hydrogen Adsorption on MoO_3(010) | 第38-56页 |
| 3.1 Introduction | 第38-39页 |
| 3.2 Computational Details | 第39-41页 |
| 3.3 Results and discussion | 第41-52页 |
| 3.3.1 Bulk and (010) surface | 第41-44页 |
| 3.3.2 Raman spectra | 第44-46页 |
| 3.3.3 Hydrogen adsorption on perfect MoO_3(010) surface | 第46-52页 |
| 3.3.3.1 At 1/9 coverage | 第46-47页 |
| 3.3.3.2 At 2/9 coverage | 第47-50页 |
| 3.3.3.3 Hydrogen adsorption on defect surfaces at 1/9 coverage | 第50-52页 |
| 3.4 Conclusions | 第52-53页 |
| References | 第53-56页 |
| Chapter 4 Theoretical Study of Propene Oxidation on Perfect, Defective and HPre-Covered MoO_3(010) | 第56-79页 |
| 4.1 Introduction | 第56-58页 |
| 4.2 Models and Computational Details | 第58-59页 |
| 4.3 Results | 第59-71页 |
| 4.3.1 Adsorption of relevant species on MoO_3(010) | 第59-64页 |
| 4.3.2 The first hydrogen abstraction of propene | 第64-65页 |
| 4.3.3 The second hydrogen abstraction of propene | 第65-67页 |
| 4.3.3.1 Dehydrogenation by O_t | 第65-66页 |
| 4.3.3.2 Dehydrogenation by O_s and O_a | 第66-67页 |
| 4.3.4 Propene dehydrogenation on defective MoO_3(010) | 第67-69页 |
| 4.3.5 Propene dehydrogenation on H pre-adsorbed MoO_3(010) | 第69-71页 |
| 4.4 Discussion | 第71-76页 |
| 4.4.1 Adsorption of propene, allyl and acrolein | 第71页 |
| 4.4.2 Dehydrogenation of the First Hydrogen of Propene on Perfect MoO_3(010) | 第71-74页 |
| 4.4.3 Dehydrogenation of the Second Hydrogen of Propene | 第74-75页 |
| 4.4.4 Effect of defect and pre-covered H | 第75-76页 |
| 4.5 Conclusion | 第76-77页 |
| References | 第77-79页 |
| Chapter 5 Extended Marcus Equation and Generalized EnergyBarrier and Reaction Energy Relationship | 第79-85页 |
| References | 第83-85页 |
| Chapter 6 Stability and Vacancy Replenishing of Mo03(010)Surfaces in Oxygen Atmosphere, A Theoretical Study | 第85-101页 |
| 6.1 Introduction | 第85页 |
| 6.2 Computational Method | 第85-88页 |
| 6.3 Results and Discussion | 第88-96页 |
| 6.3.1 The formation energy of one and two oxygen vacancy | 第88-90页 |
| 6.3.2 The surface phase diagram | 第90-94页 |
| 6.3.3 The oxidation of vacant surface | 第94-96页 |
| 6.4 Conclusion | 第96-98页 |
| References | 第98-101页 |
| Chapter 7 Density Functional Study of the Stability of Various α-Bi_2O_3 Surfaces | 第101-121页 |
| 7.1 Introduction | 第101-103页 |
| 7.2 Computational Method | 第103-105页 |
| 7.3 Results and Discussion | 第105-118页 |
| 7.3.1 Bulk Bi_2O_3 | 第105-108页 |
| 7.3.2 Terminations of(100)plane | 第108-112页 |
| 7.3.3 Other low Miller index planes | 第112-118页 |
| 7.4 Conclusion | 第118-120页 |
| References | 第120-121页 |
| Chapter 8 CH Bond Activation for Propylene on Bi_2O_3 Surface | 第121-133页 |
| 8.1 Introduction | 第121-122页 |
| 8.2 Computational Method | 第122-124页 |
| 8.3 Results and Disussion | 第124-130页 |
| 8.3.1 (010)surface | 第124-125页 |
| 8.3.2 (100)surface | 第125-127页 |
| 8.3.3 (211)surface | 第127-130页 |
| 8.4 Conelusion | 第130-131页 |
| References | 第131-133页 |
| Chapter 9 The Role of Elementary Step Number in Catalysis Reactions | 第133-140页 |
| References | 第139-140页 |
| Summary and Outlook | 第140-143页 |
| Appendix | 第143-165页 |
| Chapter 3A DFT+U Study of Properties of M0O_3 and Hydrogen Adsorption on Mo0_3(010) | 第143-145页 |
| Chapter 4A Theoretical Study of the Mechanism of SelectiveOxidation of Propene on Mo0_3(010) Surface | 第145-156页 |
| References | 第155-156页 |
| Chapter 5A Extended Marcus Equation and GeneralizedEnergy Barrier and Reaciton Energy Relationship | 第156-159页 |
| Chapter 6A 0_2 Dissociation on Defective Mo0_3(010) Surface | 第159-161页 |
| Chapter 9A The Role of Elementary Step Number in CatalysisReactions | 第161-165页 |
| 攻读博士学位期间发表及完成的论文情况 | 第165-166页 |
| 致谢 | 第166-167页 |
