Matthias Vandichel^1*, Kari Laasonen^2*, Ivan Kondov^3*

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), https://doi.org/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

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

Keywords

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