Computational modelling of discrete metal oxide systems

Dnr:

SNIC 2017/1-243

Type:

SNAC Medium

Principal Investigator:

Andy Ohlin

Affiliation:

Umeå universitet

Start Date:

2017-05-30

End Date:

2018-06-01

Primary Classification:

10404: Oorganisk kemi

Secondary Classification:

10402: Fysikalisk kemi

Tertiary Classification:

10403: Materialkemi

Webpage:

http://moleculargeo.chem.umu.se

Allocation

Abstract

Using density functional and Møller-Plesset perturbation theory we will 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 computations on large discrete metal oxide clusters of 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. 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.