金属有机框架(MOFs)是一类由金属氧簇和有机配体自组装而成的晶态多孔材料，具有发达的孔道、均匀分散的金属中心以及易修饰的框架结构，因而在催化领域有着广泛的应用。化学战剂对于人类身体健康和生态环境都有着极大的危害，但现有材料的降解效率和产物的无毒性仍然无法保障；因此，开发新材料，实现其高效、安全降解具有十分重要的意义。本项目拟通过在MOFs骨架上可控引入氨基酸、肽链，模拟具有高活性的酶的催化位点，在大幅提高催化活性的同时，实现反应条件和降解产物的无毒化过程，设计合成对于化学战剂具有高效降解能力的仿酶MOFs催化剂。针对磷酸酯类神经毒剂和芥子气的水解反应，探究氨基酸、肽链的修饰程度、空间位置和构型构象对于催化活性的影响，阐明构效关系，研究反应机理，有望开发出可高效降解化学战剂的仿酶催化剂，同时为设计合成新型仿生催化剂提供新思路和研究基础。

Metal-organic frameworks (MOFs) are crystalline porous materials assembled by metal clusters and organic linkers, featuring well-ordered channels, evenly dispersed metal centers and tunable frameworks, and hold great promise in the field of catalysis. Chemical warfare agents (CWAs) are extremely harmful to human health and environment, but the degradation efficiency and the nontoxicity of the products of the currently used catalysts cannot be guaranteed; therefore, it’s important to design new materials for efficient and safe detoxification of CWAs. In this program, we plan to modify the frameworks of MOFs with amino acids and peptides, mimicking the active catalytic sites in the enzymes, to improve catalytic activity and achieve non-toxic reaction conditions and products, and prepare biomimetic MOF catalysts for degradation of the CWAs. Targeting the hydrolysis reaction of nerve agents and mustard gas, we will study the influence of amino acids and peptides including the degree of modification, spatial position and arrangement on the activity of reaction to clarify the mechanism and the structure-function relationships, and design enzyme inspired MOF catalysts for CWAs detoxification. This program offers new ideas and study foundation for the design of biomimetic catalysts.