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

Joseph Gauthier1,2, Joakim Halldin Stenlid3,4*, Frank Abild-Pedersen4, Martin Head-Gordon1,5, Alexis T. Bell1,2

1 Chemical Sciences Division, Lawrence Berkeley National Laboratory, USA

2 Department of Chemical and Biomolecular Engineering, University of California, Berkeley, USA

3 SUNCAT Center for Interface Science and Catalysis, Chemical Engineering Department, Stanford University, USA

4 SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, USA

5 Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, USA

* Corresponding authors emails: kjhstenlid@gmail.com
DOI10.24435/materialscloud:3s-7w [version v1]

Publication date: Aug 12, 2021

How to cite this record

Joseph Gauthier, Joakim Halldin Stenlid, Frank Abild-Pedersen, Martin Head-Gordon, Alexis T. Bell, Atomic structures of 100nm x 100nm large oxide-, nitride-, sulfide-, and phosphide-derived copper surfaces, Materials Cloud Archive 2021.134 (2021), doi: 10.24435/materialscloud:3s-7w.

Description

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.

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Files

File name Size Description
derived-and-relaxed_surface_structures.zip
MD5md5:72a79a13ca8b450dad4fa59e1948b028
415.9 MiB Cif files of relaxed "derived" copper surfaces from Cu2O, Cu2S, Cu3N, and Cu3P using EMT

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International. While we encourage free usage of the structures, please cite the original paper where applicable.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

Surface structure Copper Atomic coordinates

Version history:

2021.134 (version v1) [This version] Aug 12, 2021 DOI10.24435/materialscloud:3s-7w