Structural Investigation of catalytic relevant chlorofluorides

Aluminium chlorofluoride (ACF: AlClxF3-x, x=0.05-0.3) and its derivatives ACF-teflate (-OTeF5 doped ACF) and zirconium chlorofluoride (ZCF: ZrClxF4-x, x=0.05-0.4) are very strong Lewis acids, which are used as heterogeneous catalysts for a large variety of reactions, behaviour which is not observed for the respective crystalline chlorides and fluorides. Foremost, ACF and ACF-teflate have been used in C-F bond activation such as dehydrofluorination or hydrodefluorination. A major advance has recently been made using ZCF as a catalyst resulting in the first reported HF shuttle reaction using an heterogeneous catalyst at room temperature. This proof of concept paves the way for using existing fluorochemicals as substitute source of HF instead fluorspar, a limited natural resource. The disordering of the materials leads to difficulties in analysing the structure and relating it to catalytic properties. We aim to collect neutron total scattering data for the structural characterisation of amorphous ACF, ZCF and ACF-teflate. The collected data will be included in RMCProfile and Dissolve software to generate big-box atomistic models that allow us to describe the local coordination modes in the systems and their relation to the observed catalytic performance. This information will be invaluable for capturing distinct coordination environments and fluorine scattering will be essential to resolve details between AlF6 and ZrF8 polyhedra, also complementing our x-ray PDF analysis.