First-principle investigations of growth and dissolution of nanocrystals in aqueous environments: The influence of impurities (C03)

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First-principles calculations elucidate the influence of defects in aluminium oxide/hydroxides on the interaction with water. After investigating fluoride doping in bulk and on surfaces of different aluminium oxide/hydroxides, we will extend the study to cation-doping of aluminium surfaces and in Al-Keggin-like clusters which serve as building blocks for different polymorphs of alumina oxide/hydroxides. Especially we will focus on doping with Si and Fe to get a deeper understanding of the change of the water interaction with the different oxides. Additionally we will investigate the aggregation behaviour of the Keggin clusters within aqueous solution.