Atomistic Design of Catalytic Materials
Title: Atomistic Design of Catalytic Materials
DNr: NAISS 2023/3-29
Project Type: NAISS Large Compute
Principal Investigator: Henrik Grönbeck <>
Affiliation: Chalmers tekniska högskola
Duration: 2024-01-01 – 2025-01-01
Classification: 10403 10304 10407


The general purpose of the project is to increase the understanding of chemical transformations at metal and oxide surfaces and nanoparticles. Our activities are based on first principles 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, the Competence Centre for Catalysis at Chalmers and several international collaborators.