Surface chemistry of aluminum and copper based materials

Dnr:

SNIC 2016/1-474

Type:

SNAC Medium

Principal Investigator:

Rolf Sandström

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2016-12-01

End Date:

2017-12-01

Primary Classification:

10403: Materialkemi

Secondary Classification:

10304: Den kondenserade materiens fysik

Tertiary Classification:

10407: Teoretisk kemi

Webpage:

Allocation

Abstract

This project is aimed at investigating: the chemistry of aluminum metal towards oxygen and aluminum oxides towards water; the chemistry of copper surfaces and their reactions with water and sulfide and hydrogenation of the copper metal; the structure of grain boundaries in bulk copper; computation of the core level shifts of alumina with different degrees of hydrogenation and hydroxylation and direct iteration of these results with results from XPS measurements done at the MAX IV laboratory, in order to have the computations aiding in the interpretation of the experimentally obtained spectra. In order to have more realistic model systems, these investigations have to make use of large supercells in order to account for defects and other low symmetry structural features of the materials. This investigation will make use of quantum mechanics at the density functional theory and wave function levels of theory in order to give mechanistic understanding on the underlying causes for chemical reactivity of these technologically relevant materials towards chemical species that are responsible for their changes in processes such as corrosion, wearing and other structural modifications that lead to poor performance of the materials. The results obtained will be directly employed by other scientists working with experiments that have as goal improving the materials performance and find better synthesis pathways for new materials based on aluminum and copper.