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Oxygen evolution and reduction on Fe‑doped NiOOH

Matthias Vandichel1*, Kari Laasonen2*, Ivan Kondov3*

1 Department of Chemical Sciences and Bernal Institute, University of Limerick, Limerick, Ireland

2 Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, Espoo, Finland

3 Steinbuch Centre for Computing, Karlsruhe Institute of Technology, Karlsruhe, Germany

* Corresponding authors emails: matthias.vandichel@ul.ie, kari.laasonen@aalto.fi, ivan.kondov@kit.edu
DOI10.24435/materialscloud:wh-nv [version v1]

Publication date: Jul 18, 2022

How to cite this record

Matthias Vandichel, Kari Laasonen, Ivan Kondov, Oxygen evolution and reduction on Fe‑doped NiOOH, Materials Cloud Archive 2022.93 (2022), doi: 10.24435/materialscloud:wh-nv.

Description

This dataset includes the full computational workflows of a proof-of-concept study of various possible mechanisms (standard and bifunctional ones) for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) on exfoliated NiOOH as electrocatalyst, including active edge sites (M5) and hydrogen acceptor sites in the same model system. Furthermore, explicit water is included in the model to describe the equilibration of the M-OOH species to M-OOH/eq, a crucial step that enables a bifunctional route to be operative. Additionally, different single Fe-dopant positions (M1, M2, M3, M4, M5, M6 and M7) are considered and four different reaction schemes (S1, S2, S3 and S4) are studied for the OER and the reverse ORR process. The results are relevant in alkaline conditions, where the studied model systems are stable. Certain Fe-dopant positions result in active Ni-edge sites with very low overpotentials provided that water is present within the model system.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
workflow_data.zip
MD5md5:64822fbdaf1d3097a03c1280f29d32e3
5.6 MiB A ZIP archive containing FireWorks workflows dumped as JSON files
query.yaml
MD5md5:df6df8e2ea3c44bbd0b8f2c0b2fac231
394 Bytes YAML file containing the database query used to produce this data record
README.txt
MD5md5:04cefbe9ff4e639d2aa5f240ad4df45d
465 Bytes A README file describing the data schema and the units

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper where the method is described and the data is duscussed)

Keywords

oxygen evolution reaction oxygen reduction reaction mixed metal-oxyhydroxides electrochemical overpotential

Version history:

2022.93 (version v1) [This version] Jul 18, 2022 DOI10.24435/materialscloud:wh-nv