Computational modelling of discrete metal oxide systems
Title: Computational modelling of discrete metal oxide systems
SNIC Project: SNIC 2020/5-480
Project Type: SNIC Medium Compute
Principal Investigator: Andy Ohlin <andre.ohlin@umu.se>
Affiliation: Umeå universitet
Duration: 2020-09-29 – 2021-10-01
Classification: 10404 10402 10403
Homepage: http://moleculargeo.chem.umu.se
Keywords:

Abstract

Using density functional and Møller-Plesset perturbation theory we model different aspects of metal oxide chemistry in order to explain phenomena on extended metal oxides, such as mineral surfaces. We do this by doing static and dynamic localised or planewave basis DFT computations on large discrete metal oxide clusters of in particular group V and VI metals in their highest oxidation states, and by probing spectroscopic properties, protonation and hydroxide affinities, and reactivities of this class of compounds, in addition to looking at structural factors influencing fractionation in geological and exogeological systems. Owing to the large number of atoms, in particular transition metal atoms, this can be fairly challenging, but we have demonstrated that this is a viable approach that has yielded increased insight into the solution behaviour of polyoxoanions. We are also interested in using computational approaches to guide synthetic efforts, and we do this in collaboration with researchers at the Uiversity of Vienna (Anette Rompel) which has resulted in publications before.