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.
@article{arxiv.1512.04085,
title = {Dynamic Acidity in Defective UiO-66},
author = {Sanliang Ling and Ben Slater},
journal= {arXiv preprint arXiv:1512.04085},
year = {2016}
}