Patrick Gono^1*, Alfredo Pasquarello^1*

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.

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:e0ee903aa8f014cd4a5473a45d56d905	1.6 KiB	README file supplying a detailed description of all files in this record
NiOOH.zip MD5md5:877a1cc8f33d4a69fba29e340fc4f6ce	83.2 KiB	Relaxed geometries (in .xyz format) for all NiOOH structures
FeOOH.zip MD5md5:25ef5f46764e2e23534704643f557919	87.6 KiB	Relaxed geometries (in .xyz format) for all FeOOH structures
joint_NiOOH_FeOOH.zip MD5md5:3425b5baebfb67e2735c2d0415c01f91	212.8 KiB	Relaxed geometries (in .xyz format) for all joint NiOOH/FeOOH structures
input.inp MD5md5:bf6c416d1c239475e3e53d1995ba08af	2.8 KiB	CP2K input file showing all relevant simulation settings
CHE.py MD5md5:e8b980a9d17d8a0867012a7f5d161b91	38.5 KiB	Python script which calculates all free energy steps

License

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External references

Keywords

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