SNIC
SUPR
SNIC SUPR
Atomistic Design of Catalytic Materials
Dnr:

SNIC 2017/12-18

Type:

SNAC Large

Principal Investigator:

Henrik Grönbeck

Affiliation:

Chalmers tekniska högskola

Start Date:

2018-01-01

End Date:

2019-01-01

Primary Classification:

10403: Materials Chemistry

Secondary Classification:

10304: Condensed Matter Physics

Tertiary Classification:

10407: Theoretical Chemistry

Allocation

Abstract

The general purpose of the proposed project is to increase the understanding of molecular reactions at metal and oxide surfaces. Our activities are based on ab initio electronic structure calculations that are used to i) explore concepts, ii) calculate phase-diagrams iii) build models for reaction kinetics and iv) calculate spectroscopic signatures. The project has strong links to experimental activities at synchrotron facilities and the Competence Centre for Catalysis at Chalmers.