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

第一性原理计算阐明了氧化铝/氢氧化物中的缺陷对与水相互作用的影响。在研究了不同氧化铝/氢氧化物的体相和表面氟掺杂后，我们将把研究扩展到铝表面和Al-Keggin类团簇中的阳离子掺杂，它们是不同晶型氧化铝/氢氧化物的构建块。特别是，我们将重点研究Si和Fe的掺杂，以更深入地了解不同氧化物与水相互作用的变化。此外，我们还将研究Keggin团簇在水溶液中的聚集行为。

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.