N2, H2O, CO2 catalysis on surfaces
Title: N2, H2O, CO2 catalysis on surfaces
DNr: NAISS 2023/5-467
Project Type: NAISS Medium Compute
Principal Investigator: Davide Sangiovanni <davide.sangiovanni@liu.se>
Affiliation: Linköpings universitet
Duration: 2023-11-30 – 2024-12-01
Classification: 10304


We use density-fucntional molecular dynamics and DFT to investigate reaction pathways, determine reaction rates and identify associated changes in electronic structure during catalytic reactions on solid surfaces at finite temperatures. For some surfaces, the spin-electronic degrees of freedom will be taken into account, thus requiring coupled MD and spin-dynamics simulations. For accurate adsorption energies, we use the ACFDT-RPA approximation, as implemented in VASP 6. The results of this research project, carried out in collaboration with experimentalists at LiU and industrial partners within the FunMat II consortium, will provide guidance for materials design of novel alloy catalysts with optimizes properties and performances. During 2021-23, the PI published 19 papers in peer-reviewed journals + 3 currently submitted for publication [including Science Advances, Nature Communications, npj Computational Materials], in which SNIC and NAISS resources are acknowledged (see activity report for list of publications).