以金属氧化物或金属有机框架（MOF）作为载体的负载型催化材料在多相催化领域具有重要应用。然而，运用量子力学方法研究这些体系通常非常耗时、耗资源。因此，基于量子力学和分子力学组合（QM/MM）方法的多尺度模拟是研究此类体系的理想方法之一。然而，现有的QM/MM方法主要应用于酶催化等领域的研究，难以对金属氧化物和MOF等材料进行准确模拟；其主要原因是金属氧化物和MOF等材料的QM/MM系统中位于QM/MM边界处的强静电场和密集极性断键难以被较好地处理。因此，本项目拟针对金属氧化物及MOF等多相催化材料开发新的QM/MM边界处理方法，并应用于研究相应的负载型催化剂。此外，由于针对金属氧化物及MOF等材料拟合的分子力场相对有限，本项目还将针对其中的典型材料（尤其是本项目研究中涉及的材料）开发精度高、互通性好的分子力场。

Supported metal oxides and supported metal-organic frameworks (MOFs) are promising for heterogeneous catalysis. However, fully quantum mechanical investigations of these systems are usually quite demanding in terms of computer time and resources. Therefore, multiscale modeling based on combined quantum mechanical and molecular mechanical (QM/MM) methods is desirable to study these systems. Nevertheless, available QM/MM methods that are widely used in studies of enzyme catalysis is not quite applicable to the simulations of metal oxides and MOFs due to the difficulty of treating high electrostatic fields and polar cut bonds at the boundary between the QM fragment and the MM fragment. Therefore, in this project, a new QM/MM boundary treatment method will be proposed for QM/MM calculations of heterogeneous catalysts such as metal oxides and MOFs and will then be applied in QM/MM studies of corresponding supported catalysts. So far there are only a few force fields developed for metal oxides and MOFs; therefore, new accurate and transferable force fields will be parametrized for a few popularly studied metal oxides and MOFs, especially those considered in this project.