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

该合作项目旨在合理生成和详细表征改性配位不饱和金属位点，即Mn+骨架（节点）位点，以桨轮为基础（作为二级构建单元）的金属有机骨架材料（MOFs）。一个主要目标是开发一种多尺度模拟方法，用于理解不同类型的缺陷（缺失的连接器和节点，有缺陷的节点，分层孔隙度）的形成，包括无序和结构异质性以及作为在MOF材料的合成中使用的缺陷生成组件（连接器）的函数的缺陷相关性。另一个目标是识别所谓的DE-M0 F的独特性质，这是由于在母M0 F中不存在缺陷结构。该观点是得出一个总体原子的理解缺陷工程所选择的案例研究和转移到其他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.