Ivan Kondov^1*, Matthias Vandichel^2*

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

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

* Corresponding authors emails: ivan.kondov@kit.edu, matthias.vandichel@ul.ie

DOI10.24435/materialscloud:20-sh [version v1]

Publication date: Jul 19, 2022

How to cite this record

Ivan Kondov, Matthias Vandichel, Oxygen evolution reaction by a palladium foil in the presence of iron, Materials Cloud Archive 2022.94 (2022), https://doi.org/10.24435/materialscloud:20-sh

Description

This dataset includes the full computational workflows of a density functional theory based thermodynamics model for the overpotential of the oxygen evolution reaction (OER) on an oxidized palladium surface. The model assumes an oxygen bridge vacancy as an active site on the 110 surface of the tetragonal PdO2 (rutile type structure). The critical OER potential has been computed with variation of the Fe modifyer type, either dopant or adsorbate, and modifyer position. Furthermore, an alternative bifunctional pathway of OER has been considered by adding an H atom to an auxiliary O-bridge site from which the proton−electron pair for second OER reaction step is released rather than from the hydroxylated active site. The computed OER overpotential on the Fe-free surface via this bifunctional route is 0.42 V. A substitution of Pd with Fe directly at this active site further reduces the calculated OER overpotential, over the same route, to 0.35 V. This 70 mV decrease in overpotential is in good agreement with the experimentally measured decrease of 60 mV in the onset potential.

Materials Cloud sections using this data

Files

File name	Size	Description
umax.zip MD5md5:17064bc8750f0af4cb190ed65c1b8e49	298.2 KiB	A ZIP archive containing FireWorks workflows dumped as JSON files
umax-query.yaml MD5md5:f1e11918d3a1635e0dd718300adaa16a	504 Bytes	YAML file containing the database query used to extract the data in umax.zip
README.txt MD5md5:04cefbe9ff4e639d2aa5f240ad4df45d	465 Bytes	A README file describing the data schema and the units

License

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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

oxygen evolution reaction palladium dioxide iron dopant electrochemical overpotential