Dynamic Acidity in Defective UiO-66

TL;DR

This paper investigates the dynamic nature of acid centers in defective UiO-66 MOF, revealing their potential for catalytic applications through advanced computational analysis.

Contribution

It provides a detailed first-principles characterization of defect structures and dynamic acid centers in UiO-66, advancing understanding of its catalytic properties.

Findings

Identification of labile acid centers at defect sites

Dynamic behavior of acid sites revealed by simulations

Potential for tailoring catalytic activity through defect engineering

Abstract

The metal organic framework (MOF) material UiO-66 has emerged as one of the most promising MOF materials due to its thermal and chemical stability and its potential for catalytic applications. Typically, as-synthesised UiO-66 has a relatively high concentration of missing linker defects. The presence of these defects has been correlated with catalytic activity but characterisation of defect structure has proved elusive. We refine a recent experimental determination of defect structure using static and dynamic first principles approaches, which reveals a dynamic and labile acid centre that could be tailored for functional applications in catalysis.