Mechanistic Insights into Zn-Promoted CO₂ Electroreduction on α-CuZn Alloys in Aprotic Media_early version

DOI

CO and CO₂ adsorption dataset containing optimized geometries, adsorption energies, and grand-canonical chemical potentials for CO and CO₂ on Cu and Cu₃Zn surfaces. All calculations were performed using VASPsol under applied surface charges to simulate electrochemical conditions.

Readme.md is included into the dataset. This is an early version of "DFT Dataset: Mechanistic Insights into Zn-Promoted CO₂ Electroreduction on α-CuZn Alloys in Aprotic Media" DOI: 10.35097/849z87g5vsqt795j.

Identifier
DOI https://doi.org/10.35097/55853f8gc1b5xbu8
Related Identifier IsIdenticalTo https://publikationen.bibliothek.kit.edu/1000189796
Metadata Access https://www.radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=datacite&identifier=10.35097/55853f8gc1b5xbu8
Provenance
Creator Oppel, Niklas ORCID logo; Savintseva, Liana ORCID logo; Röse, Philipp ORCID logo; Kastlunger, Georg; Studt, Felix; Krewer, Ulrike ORCID logo
Publisher Karlsruhe Institute of Technology
Contributor RADAR
Publication Year 2026
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