Atomistic Design of Catalytic Materials
Title: Atomistic Design of Catalytic Materials
SNIC Project: SNIC 2020/3-36
Project Type: SNIC Large Compute
Principal Investigator: Henrik Grönbeck <>
Affiliation: Chalmers tekniska högskola
Duration: 2021-01-01 – 2022-01-01
Classification: 10403 10304 10407


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.