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"
type: Dataset
distribution: Landing page for the dataset
description: 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 poisoningdoi: https://doi.org/10.48550/arXiv.2603.00776 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.
modified: 2026-03-03T00:00:00Z
issued: 2026-02-28T00:00:00Z
publisher: Chalmers University of Technology
access rights: PUBLIC
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Ekborg-Tanner, Pernilla
    type: Agent
    account: https://orcid.org/0000-0002-9427-4816
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Erhart, Paul
    type: Agent
    account: https://orcid.org/0000-0002-2516-6061
    type: PrivateIndividual(s)
keyword: Cluster expansions
keyword: Machine-learned interatomic potential
keyword: Neuroevolution potential
keyword: Monte Carlo simulations
keyword: Surfaces
keyword: Surface segregation

Landing page for the dataset
type: Distribution
title: Landningssida för datasetet @sv
access URL: 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"
availability: stable

Chalmers University of Technology
type: Agent
name: Chalmers tekniska högskola @sv
type: Academia-ScientificOrganisation
source: 040wg7k59