Defect-Engineered Paddle-Wheel based Metal-Organic Frameworks (DE-MOFs)

该合作项目旨在合理地生成和详细表征以桨轮为基础的(作为二次建筑单元的)金属有机骨架材料(MOF)体积中修饰的配位不饱和金属中心，即Mn骨架(节点)中心。一个主要的目标是开发一种多尺度模拟方法，用于了解不同类型的缺陷(缺失的连接体和节点、缺陷节点、分层孔隙率)的形成，包括无序和结构异质性以及作为合成MOF材料中使用的缺陷产生组分(连接体)的函数的缺陷相关性。另一个目标是确定由于母MOF中没有缺陷结构而导致的所谓DE-MOF的独特性质。其观点是为选定的案例研究获得对缺陷工程的总体原子论理解，并转移到其他MOF。

The collaborative project is aiming at the rational generation and detailed characterization of modified coordinatively unsaturated metal sites, i.e. Mn+ framework (node) sites, in the volume of paddle wheel based (as secondary building units) Metal-Organic Framework materials (MOFs). A major objective is the development of a multiscale simulation methodology for the understanding of the formation of different kinds of defects (missing linkers and nodes, defective nodes, hierarchical porosity) including disorder and structural heterogeneity and defect correlation as function of the defect generating components (linkers) used in the synthesis of the MOF materials. Another goal is to identify unique properties of the so-called DE-MOFs as a consequence of the defect structure being absent in the parent MOF. The perspective is to derive an overarching atomistic understanding of defect engineering for the chosen case studies and transfer to other MOFs.