Computational Surface Science and Catalysis
Title: Computational Surface Science and Catalysis
DNr: NAISS 2024/6-6
Project Type: NAISS Medium Storage
Principal Investigator: Henrik Grönbeck <>
Affiliation: Chalmers tekniska högskola
Duration: 2024-01-08 – 2025-02-01
Classification: 10302


We study fundamental processes in surface science and heterogeneous catalysis and explore various reactions and systems using electronic structure techniques, theoretical spectroscopy, and kinetic simulations. Our activities are based on efforts to develop strategies to link first principles calculations and experimental structural and kinetic data. This allows us to predict catalyst activity and surface structures from first principles. We work both with heterogeneous catalysis and electrocatalysis. We are investigating a range of metal, oxide, and metal/oxide systems. The general projects that we are investigating is: 1) Reactions in confined volumes such as zeolites. Currently the two reactions we are focusing on are direct partial oxidation of methane to methanol and selective catalytic reduction of nitrogen oxides with ammonia as reducing agent. 2) Reactions over metal nanoparticles. We are right now exploring direct hydrogen peroxide formation over different Pd-based systems and CO oxidation over Pt particles and PtAu alloys. NH3 formation over Ru nanoparticles from N2 and H2. 3) Reactions over oxides. Currently we are for different applications investigating a range of systems including In2O3, CeO2, ZrO2 and TiO2. We use NAISS resources to perform first principles calculations, molecular dynamics simulations, develop neural-network potentials and do kinetic Monte Carlo simulations.