Density Functional Theory Study of Alumina - Aluminum Hydrate Interfaces


One of the Strategic Themes of Utrecht University is Sustainability in which two faculties, the Faculty of Science and the Faculty of Geoscience, are involved. MvH is one of the members of the Beta-Geo Task Force, promoting joint research between the two faculties. One key area of research is the hydration of Earth materials.

Metal oxides, and especially metal oxide nanoparticles, are an important class of materials in many fields like sensing, opto-electronics and catalysis, but also have properties that are of great importance to geology. In particular interaction of water with metal oxide surfaces is known to play a controlling role in geophysical and geochemical processes such as dissolution, precipitation, and adsorption. These reactions can modify the composition and quality of natural waters, mediate atmospheric carbon dioxide removal and play a key role in several other geological processes [1,2]. Magnesium oxide (MgO) and alumina (Al2O3) are commonly used as model systems for Earth materials.

A PhD student (Wessel Vlug), and two researchers (Heleen van Gog, Marijn van Huis) are involved in these investigations. Wessel Vlug performs in-situ transmission electron microscopy (TEM) studies on the hydration of MgO [3], while Heleen van Gog and Marijn van Huis perform density functional theory (DFT) simulations on the interfaces of model Earth materials and their hydrates, as shown in Figure 1 below. This application for computing time is for conducting these simulation studies.


Project number


Main applicant

Prof. dr. ir. M. Dijkstra

Affiliated with

Universiteit Utrecht, Faculteit B├Ętawetenschappen, Debye Instituut voor Nanowetenschap


05/09/2017 to 01/04/2017