SNIC
SUPR
SNIC SUPR
Computational modelling of discrete metal oxide systems
Dnr:

SNIC 2018/3-253

Type:

SNAC Medium

Principal Investigator:

Andy Ohlin

Affiliation:

Umeå universitet

Start Date:

2018-06-01

End Date:

2019-06-01

Primary Classification:

10404: Inorganic Chemistry

Secondary Classification:

10402: Physical Chemistry

Tertiary Classification:

10403: Materials Chemistry

Allocation

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.