均相催化剂的多相化是解决均相络合催化中有效分离和循环使用过渡金属催化剂的核心问题的有效途径之一。金属锰咔咯均相催化剂具有催化性能高，反应条件温和等诸多优点，其非均相化可以极大的拓展其在工业上的应用。本项目在前期对金属锰咔咯催化机理的初步探讨基础上，通过对其多聚体结构电子性质的研究，筛选出稳定高效的桥连基团，并对这些多聚体在可见光照射条件下活化分子氧的机制以及生成的高活性氧锰咔咯多聚体催化氧化有机底物的催化机理研究。项目拟以二聚体金属锰咔咯为基本结构单元，沿二聚体平面的轴向方向进行生长、卷曲构筑一维纳米带、纳米管和二维平面等催化新材料，探索这些低维纳米材料的电子性质、能带结构特征、光学响应性质及其稳定性，研究其活化分子氧的机制和催化反应的机理，为实验上发展以金属锰咔咯为结构单元的一类新型高催化活性低维纳米材料及其在工业上大规模的应用提供理论依据。

The heterogenization of homogeneous catalysts is one of the effective ways for effective separation and recycle of the transition-metal catalysts in homogenerous coordination catalysis. The Mn-corrole catalyst is of high catalytic activity, excellent stability, and mild reaction conditions, and its heterogenization can greatly expand its applications in industry. Base on our previous studies on the Mn-corrole catalyst, here the electronic properties of the Mn-corrole-based polymer will be explored through further screening of the stable bridging groups. The activation mechanism of molecular O2 by these polymers and the photocatalytic mechanism of their active oxides of Mn(v)-oxo corroles will be investigated. The one-dimensional nanoribbon and nanotube, as well as the two-dimensional planar meterial will be constructed by growing and crimping the structural unit of the Mn-corrole dimer along its axial direction. Extensive first-principles calculations will be utilized to ivestigate their electronic properties, the energy band structure, structural stabilities, optical response properties, and the possible catalytic mechanisms for the dioxygen activation and selected catalytic processes. This project aims to design and predict a novel class of Mn-corrole-based low-dimensional nano-materials with high photocatalytic activities, which will lay a solid theoretical foundation for the further experimental study and the large-scale application of the Mn-corrole-based heterogeneous catalyst.