粘土矿物以其可调的表面及沿（001）面完全解理特性，为催化剂界面设计提供理想的研究对象。本项目针对2:1型蒙皂石族矿物的表面官能团、酸中心、电荷、类质同象取代及孔道结构等可调性质，考察矿物与配体、添加剂、贵金属的复合过程，以及对催化底物分子的吸附规律，目标是开发出一类长效稳定的粘土矿物基催化剂，用于苯加氢选择性催化反应。拟采用Langmuir-Blodgett及光谱电化学联用技术，获取单片矿物/配体/贵金属杂化膜，结合体相吸附法制备的复合材料，重点研究材料表面成键，活性中心，酸碱性，无机添加剂或有机配体，以及多尺度贵金属纳米晶等调控机制，结合催化反应实验，揭示影响苯加氢催化动力学的关键科学问题。辅以分子动力学计算，构建在非对称力场下单片粘土与催化底物分子间作用模型或修正Dreiding统一力场，实现粘土矿物及分子界面设计与催化性能之间关系式的数学表达，为新型催化材料的设计提供科学依据。

The adjustable surface properties and complete cleavage along the (001) plane of smectites make these layer-structured materials as ideal supports for heterogeneous catalysts especially when the research is focused on interface properties. This project proposal is aimed to develop a type of clay-based catalysts that are to be used in the hydrogenation of benzene. In this project the surface properties of 2:1 smectite which includes functional groups, acid centers, surface charges, isomorphous substitutions and pore structures of smectites, are to be investigated in order to design composite catalysts which are composed with clay minerals, organic ligands or inorganic additives, and noble metals. The catalyst should have features such as long-term stability, high efficiency in converting benzene, and certain selectivity in obtaining cyclohexene. Hybrid films are to be constructed in order to study the surface features by using Langmuir-Blodgett (LB) technique. The clay elementary sheets are to be loaded with ligand molecules and noble metals in the LB deposition. By comparing the hybrid films with bulk materials - clay composites which are to be prepared via solution-based physical adsorption, the new formed chemical bonds, active sites, acidity, effects of inorganic additives or ligand molecules, and tenability in the size of metal nanocrystals are to be investigated with aid of optoelectrochemical characterizations. Key factors are to be sought out in order to get a high selectivity of cyclohexene. The kinetics of benzene hydrogenation is also to be clarified with presence of such type of clay-based catalysts. Theoretical calculations of molecular dynamics (MD) are also to be carried out to analyze the molecular conformation when the H2 or benzene molecules were activated at the surface of clay catalysts. New models or mathematical expressions for asymmetric force field are to be constructed between the elementary clay sheet and adsorbed molecules. Therefore, this study has its significances in designing new types of heterogeneous catalysts as well as finding a strategy of utilizing clay minerals.