Atomic structures of 100nm x 100nm large oxide-, nitride-, sulfide-, and phosphide-derived copper surfaces

Cif files of relaxed "derived" copper surfaces from Cu2O, Cu2S, Cu3N, and Cu3P using EMT and published in J Gauthier, JH Stenlid, F Abild-Pedersen, M Head-Gordon, AT Bell, ACS Energy Letters, "The role of roughening to enhance selectivity to C2+ products during CO2 electroreduction on copper" (2021). These structures were used to evaluate the effect of roughening on catalytic selectivity of copper in electrochemcial CO2 reduction into valuable products such as fuels and commodity chemicals.

Identifier
Source https://archive.materialscloud.org/record/2021.134
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:983
Provenance
Creator Gauthier, Joseph; Halldin Stenlid, Joakim; Abild-Pedersen, Frank; Head-Gordon, Martin; Bell, Alexis T.
Publisher Materials Cloud
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering