In the present talk I will review how first-principles simulations can be employed to shed light into the complexity of processes in Metal-Organic Frameworks. I will present the detailed first-principles Molecular Dynamics that can clarify the role of the solvent. Solvent effects are fundamental to understand the properties of the materials under real conditions but also to assess why the parent compounds are so labile to moisture. Complex structural properties are followed by different ways of activation via, for instance, transmetallation. From theoretical results it is possible to interpret the dependence on the solvent for the replacement of atoms in the lattice in a crystal-to-crystal-like transformation. Finally, the results of the activation with respect to properties like separation and/or catalysis will be presented.

First principles simulations in the study of metal-organic frameworks: From stability to activity

249th National Meeting (2015)

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