亚纳米金属团簇在载体、分子强相互作用下动态性质的理论研究

负载型金属团簇在工业催化领域中展示出广阔的实际应用前景。然而，在载体和分子的协同作用下，负载型亚纳米金属团簇的动态性质迄今尚未系统明确。针对当前该研究的2个关键科学问题（动态演化机制及催构关系），申请项目拟结合智能算法和密度泛函理论计算，并耦合动力学蒙特卡洛方法的多尺度模拟思路，开展系统且深入的研究。即建立完备的热力学算符描述载体和分子协同作用，结合智能算法搜索和密度泛函理论计算，构建动态稳定结构库；同时，耦合密度泛函理论计算和动力学蒙特卡洛模拟，建立负载型亚纳米团簇动态结构的演化规律；进一步地系统揭示在载体和分子强相互作用下亚纳米团簇动态结构的催构关系。. 申请项目研究，不仅为负载型团簇结构动态演化的实验研究提供了理论依据，而且对负载型团簇催化剂工业应用提供支撑作用。因此，申请项目具有重要的研究意义。

Supported metal cluster catalysts exhibit huge practical application in the field of industrial catalysis. However, it is unclear for dynamically structural evolution mechanism of supported sub-nanometer metal cluster under interaction of supports and molecules. Viewed two scientific questions ( including dynamically structural evolution, structure-catalysis relationship of dynamic structure) for this case, a combination of intelligent algorithm, Density Functional Theory ( DFT ) and Kinetic Monte Carlo(KMC) multiscale simulation calculation will be perform both systematically and deeply in this project. Specifically, we will build a series of complete thermodynamical operators of describing the effect of support and molecules, and combine intelligent algorithm and density functional theory to construct the library of dynamic structures. Subsequently, we will further use the combination of KMC simulation and DFT calculations to build the dynamically structural evolution mechanism of supported sub-nanometer cluster and uncover their structure-catalysis relationship under the stronger interaction of support and molecules. . This project will supply theoretical basis of dynamically structural evolution experiment of supported metal cluster as well as somewhat promote their industrial application. Thus, it possesses a great scientific importance.