Studying the mechanical and thermal stability of UiO-66 with a full quantum mechanical description

In this proposal, we will study UiO-66, a metal-organic framework (MOF), showing an elevated thermal and mechanical stability, despite the presence of defects. Inspired by our earlier work, in which we investigated the flexibility of a MOF using a full quantum mechanical description of the free energy surface at operating conditions of temperature and pressure , we aim to further expand our knowledge by studying the influence of defects on the stability on UiO-66 under influence of high pressures. A full understanding of this phenomena unveil the thermodynamics behind the collapse of this promising material, allowing to tailor the material to increase its stability and broadening its possible field of application.