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:1q-1d [version v1]

Publication date: Jul 19, 2022

How to cite this record

Ivan Kondov, Matthias Vandichel, Reactivity of layered manganese oxide toward water oxidation under alkaline conditions in presence and in absence of iron, Materials Cloud Archive 2022.95 (2022), https://doi.org/10.24435/materialscloud:1q-1d

Description

This dataset includes the computational workflows of a density functional theory based study of the oxygen evolution reaction (OER) on a manganese oxide catalyst in presence and absence of iron dopant. The thermodynamic OER overpotential has been computed by using a surface slab model based on a layered birnessite bulk structure of MnO₂ considering supercells with two and four MnO₂ units and by varying the intercalation with KOH, the amount of Fe dopant and the dopant positions. In addition, the dependence of the oxidation state of the active site atoms (either Mn or Fe) on the directly bound OER intermediate species, has been investigated. The results suggest a decrease of up to 310 mV in the thermodynamic OER overpotential upon doping the considered model structures with Fe that is consistent with the experimentally measured total overpotential decrease of 190 mV.

Materials Cloud sections using this data

Files

File name	Size	Description
umax.zip MD5md5:5f024ba7aff8b79aeebe8182b002bd6d	1.8 MiB	A ZIP archive containing FireWorks workflows dumped as JSON files (critical potential calculations)
umax-query.yaml MD5md5:06106cdf1445cbb47ca9d509ceb972f5	563 Bytes	YAML file containing the database query used to extract the data in umax.zip
oxidation-state.zip MD5md5:db2d4a8bcdebc3ecf51ab050cde778bf	37.5 KiB	A ZIP archive containing FireWorks workflows dumped as JSON files (for charge-oxidation state relation)
oxidation-state-query.yaml MD5md5:45f83080b7af3da30ef87ca9c4a2711a	43 Bytes	YAML file containing the database query used to extract the data in oxidation-state.zip
README.txt MD5md5:08ffe645ffd20f2de7518b05fb5072ad	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 manganese oxides iron dopant electrochemical overpotential