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High-performance NiOOH/FeOOH electrode for OER catalysis

Patrick Gono1*, Alfredo Pasquarello1*

1 Chair of Atomic Scale Simulation (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: patrick.gono@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:ex-va [version v1]

Publication date: Jan 04, 2021

How to cite this record

Patrick Gono, Alfredo Pasquarello, High-performance NiOOH/FeOOH electrode for OER catalysis, Materials Cloud Archive 2021.2 (2021), doi: 10.24435/materialscloud:ex-va.


The outstanding performance of NiOOH/FeOOH-based oxygen evolution reaction (OER) catalysts is rationalized in terms of a bifunctional mechanism involving two distinct active sites. In this mechanism, the OOH_ads reaction intermediate, which unfavorably affects the overall OER activity due to the linear scaling relationship, is replaced by O2 adsorbed at the active site on FeOOH, and H_ads adsorbed at the NiOOH substrate. Here, we use the computational hydrogen electrode method to assess promising models of both the FeOOH catalyst and the NiOOH hydrogen acceptor. These two materials are interfaced in various ways to evaluate their performance as bifunctional OER catalysts. In some cases, overpotentials as low as 0.16 V are found, supporting the bifunctional mechanism as a means to overcome the limitations imposed by linear scaling relationships.

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File name Size Description
1.6 KiB README file supplying a detailed description of all files in this record
83.2 KiB Relaxed geometries (in .xyz format) for all NiOOH structures
87.6 KiB Relaxed geometries (in .xyz format) for all FeOOH structures
212.8 KiB Relaxed geometries (in .xyz format) for all joint NiOOH/FeOOH structures
2.8 KiB CP2K input file showing all relevant simulation settings
38.5 KiB Python script which calculates all free energy steps


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
P. Gono, A. Pasquarello (in preparation)


bifunctional mechanism oxygen evolution reaction free energy steps density functional theory linear scaling relationships EPFL MARVEL/DD3

Version history:

2021.2 (version v1) [This version] Jan 04, 2021 DOI10.24435/materialscloud:ex-va