Coordination Funds

多孔材料在气液相分离、能量储存、催化剂以及光学和化学传感等方面发挥着关键作用。金属有机框架（MOF）因其极高的孔隙率和模块可调性而在其他多孔材料中脱颖而出。虽然大多数多孔固体（和MOF）是刚性的，但一类独特的可切换MOF提供了意想不到的灵活性。这些材料动态地打开它们的孔，作为对与前所未有的逐步结构转变相关的气体或液体的存在的响应。它们能够通过打开它们的孔来特异性地响应或甚至识别不同的分子种类，从而导致物理性质（即磁性、光密度、体积密度等）的逐步变化。和化学特性（催化活性、反应性）。到目前为止，可切换M0F（也称为“门控”或“呼吸”M0F）的发现基本上是偶然的，并且不可能合理地预测新的可切换结构，因为基本的微观结构原理还没有很好地理解。对于可切换MOFs在分离，催化或传感方面的技术发展，需要对潜在的结构原理和气固相互作用机制有基本的了解。该研究单位主要解决了在固态和基本原则的孔隙度切换现象的基本原理。以理想化的模型材料为目标，通过实验和理论的紧密结合，研究网络成分、缺陷和协同性对柔性程度的影响。基于对这些基本认识的基础上，研究单位将在第二期资助中探索可切换MOFs的通用功能。高选择性分子分离的目标是可切换的多孔框架理想地仅为一种分子种类打开它们的孔。这种独特的行为在工业分离过程或复杂分子的识别中起着重要作用。将催化活性客体物种整合到可切换框架中将使得能够通过外部触发器“打开”这些催化剂。在一个重点研究单位的跨学科努力，促进理论家，合成化学家和物理学家的密切合作，提供了理想的结构，需要开发这种选择性识别概念的可切换的多孔框架，从计算机预测到可切换的催化剂和高选择性分离过程的最终实验实现。

Porous materials play a key role for gas and liquid phase separation, energy storage, as catalysts and for optical and chemical sensing. Metal-Organic Frameworks (MOFs) stand out among other porous materials due to their extremely high porosity and modular tunability. While the majority of porous solids (and MOFs) is rigid, a unique class of switchable MOFs offers unexpected flexibility. These materials open their pores dynamically, as a response to the presence of gases or liquids associated with unprecedented, step-wise structural transformations. They are able to specifically respond or even recognize distinct molecular species by opening their pores, resulting in a step-wise change of physical properties (i.e. magnetism, optical density, bulk density, etc.) and chemical characteristics (catalytic activity, reactivity). So far the discovery of switchable MOFs (also named “gating”, or “breathing” MOFs) was essentially accidental and it is impossible to rationally predict new switchable structures, because the underlying microstructural principles, are not well understood. For the technological development of switchable MOFs in separation, catalysis, or sensing, a fundamental understanding of the underlying structural principles and gas-solid interaction mechanisms is needed. The research unit primarily addresses the fundamentals of porosity switching phenomena in the solid state and the underlying principles. Targeting idealized model materials, the role of network constituents, defects, and cooperativity on the degree of flexibility is studied in a collaborative and closely coordinated experimental and theoretical approach.Based on the fundamental understanding developed, the research unit will explore generic functions of switchable MOFs in the 2nd funding phase. Highly selective molecular separation is targeted with switchable porous frameworks opening their pores ideally for only one molecular species. Such unique behavior plays an important role in industrial separation processes or the recognition of complex molecules. The integration of catalytically active guest-species into switchable frameworks will enable to switch these catalysts “on” by an external trigger. An interdisciplinary effort in a focused research unit, fostering an intense cooperation of theoreticians, synthetic chemists, and physicists, provides the ideal structure required to develop such selective recognition concepts for switchable porous frameworks from in silico prediction to the final experimental realization of switchable catalysts and highly selective separation processes.