Investigating active sites in hydroxylated and dehydroxylated UiO-66 for catalysis of Oppenauer-type oxidation

UiO-66 is a Zr based metal organic framework that is considered a new catalyst with promising industrial applications. Among the reactions that can be catalyzed by this material, Oppenauer type oxidation has an industrial and pharmaceutical interest. Unravelling the mechanism of this reaction on UiO-66 will help to understand its behavior, which is an essential step in further development of the catalyst. For this purpose, ab initio Molecular Dynamics is a suitable tool that we will use to obtain the most probable configuration for the system. Static calculations will also be done to compare the possible paths and unravel the reaction mechanism.