卤素掺杂CeO2及其对甲烷催化的第一性原理计算研究

甲烷的开发和利用是目前国内外新型清洁能源领域中一个的研究热点，其中甲烷碳氢键的活化是其共同的基础性的科学课题。本项目计划利用第一性原理计算研究卤素掺杂稀土金属氧化物（CeO2）对于甲烷碳氢键的催化活化，主要研究内容包括：1）含卤小分子在CeO2表面的吸附与解离特性；2）卤素的扩散及卤素掺杂CeO2表面结构的表征；3）卤素掺杂CeO2表面对甲烷碳氢键活化的微观机理；4）CeO2表面晶向对催化特性的影响。通过本项目的研究，探索甲烷碳氢键的基本规律，揭示其微观活化机理，为新型催化剂的研发提供理论依据和指导，具有重要的研究意义。

Development and utilization of methane are now the hot-spot for worldwide researches in new-clean energy source area. Furthermore, activation of C-H bonds in methane is the fundamental problem among those researches. This project plans to use first-principles calculations to study halogen doped CeO2 surface for the catalytic activation of methane. The main contents include: 1) adsorption and dissociation of small molecules containing halogen on CeO2 surface; 2) diffusion of halogen and exploring for structure of halogen doped CeO2 surface; 3) mechanism of catalytic activation of C-H bonds in methane with halogen doped CeO2 surface; 4) how different facets of CeO2 and different halogen sources affect methane activation in this system. Through this project, we are looking forward to have a more in-depth understanding on the catalytic activation C-H bonds of methane, and try to find some elementary rules for new catalyst design, which would benefit both practical course of production and scientific researches.