Modeling the Shape and Stability of Supported Co Nanoparticles under Fischer-Tropsch Conditions via DFT Calculations and Monte Carlo simulations: Insights into CO-Driven Surface Reconstruction

DOI

Results of MC simulations (lowest energy geometries and energies, as well as energies and CN-profile taken every 5x107 iterations for each run) for all the investigated particles

Readme files that explains the structure of the data are stored inside the folder containing the data

Identifier
DOI https://doi.org/10.35097/uc9rvb47cz9r04d3
Related Identifier IsIdenticalTo https://publikationen.bibliothek.kit.edu/1000182888
Metadata Access https://www.radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=datacite&identifier=10.35097/uc9rvb47cz9r04d3
Provenance
Creator Sireci, Enrico; Grüger, Tilman; Plessow, Philipp N. ORCID logo; Sharapa, D. I. ORCID logo; Studt, Felix
Publisher Karlsruhe Institute of Technology
Contributor RADAR
Publication Year 2025
Rights Open Access; Creative Commons Attribution 4.0 International; info:eu-repo/semantics/openAccess; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Representation
Resource Type Dataset
Format application/x-tar
Discipline Construction Engineering and Architecture; Engineering; Engineering Sciences