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

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2014 to 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 234149247

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.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1109: Understanding of Oxide/Water Systems at the Molecular Scale: Structural Evolution, Interfaces and Dissolution
• Applicant Institution: Humboldt-Universität zu Berlin
• Co-Applicant Institution: Freie Universität Berlin
• Project Head: Professorin Dr. Beate Paulus