2026-10-14 https://api.researchdata.se/oai-pmh

oai:researchdata.se:doi-10-5281-zenodo-17670909/0 2026-09-11 subject:ssif:103 subject:ssif:1 principal:slug:chalmers-university-of-technology

info:eu-repo/semantics/other http://purl.org/dc/dcmitype/Dataset https://doi.org/10.5281/zenodo.17670909 Data and code supporting the paper "Competing adsorption of H and CO on Pd-alloy surfaces: Mechanistic insight into the mitigating effect of Cu on CO poisoning" https://orcid.org/0000-0002-9427-4816 https://orcid.org/0000-0002-2516-6061 Physical Sciences Fysik This record contains machine-learned interatomic potential (MLIP) and cluster expansion (CE) models for the AuCuPd:CO,H system along with reference data from density functional theory (DFT) calculations. Technical details are provided in Pernilla Ekborg-Tanner and Paul ErhartCompeting adsorption of H and CO on Pd-alloy surfaces: Mechanistic insight into the mitigating effect of Cu on CO poisoning Acta Materialia 316, 122507 (2026) doi: 10.1016/j.actamat.2026.122507 MLIP models Models based on the neuroevolution potential (NEP) architecture are provided in the nep-*.txt files. The "full" model has been trained against all available data whereas the "split" models have been trained against a random selection of 90% structures from the available structures. Models based on the MACE architecture are provided in the MACE-*.model files. CE models Models are provided for (111), (110), and (100) surfaces in the *.ce files along with reference structures in the *.xyz files Reference data Reference data from DFT calculations is provided in the reference-structures.db file, which is a sqlite database generated using the ase package. info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/ Chalmers University of Technology Chalmers tekniska högskola 2026-02-28T00:00:00Z