The introduction of the so called fluorolytic sol-gel synthesis in 2003 by Erhard Kemnitz [1] gave access to previously inaccessible metal oxofluorides, thus to nanustructured materials with novel catalytic behavior. Although various metal oxofluorides have been synthesized, the theoretical investigation on this material is still limited, both regarding the formation of the nanocrystals under various conditions and their surface structure determining the catalytic behavior.<br/>We present a density functional study combined with surface thermodynamics to model the relative stability of group 2 and group 12 fluoride nanocrystals in a mixed water/HF gas phase [2,3]. We performed DFT calculations for various surfaces, considered water and HF adsorption, as well as hydroxylation of the surfaces. Adsorption studies of CO, HF and water give insight in the catalytic behaviour of various metal fluorides [4,5].<br/>For aluminium (hydro)oxofluorides we investigated both, the influence of fluoride on bulk [6] and surface properties, in the later case especially the interaction to water. To compare with experimental data NMR shift are calculated. Recent investigations consider chloride doping in aluminium fluoride which yields the famous heterogeneous catalytic ACF material. To clarify the role of the chloride in the system, we compare the CH activation both on aluminium flouride surfaces and on ACF.<br/><br/>

Theoretical investigations of metal oxofluorides

255th National Meeting (2018)

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