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

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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.