Publication date: Jan 04, 2021
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 |
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README.txt
MD5md5:e0ee903aa8f014cd4a5473a45d56d905
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1.6 KiB | README file supplying a detailed description of all files in this record |
NiOOH.zip
MD5md5:877a1cc8f33d4a69fba29e340fc4f6ce
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83.2 KiB | Relaxed geometries (in .xyz format) for all NiOOH structures |
FeOOH.zip
MD5md5:25ef5f46764e2e23534704643f557919
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87.6 KiB | Relaxed geometries (in .xyz format) for all FeOOH structures |
joint_NiOOH_FeOOH.zip
MD5md5:3425b5baebfb67e2735c2d0415c01f91
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212.8 KiB | Relaxed geometries (in .xyz format) for all joint NiOOH/FeOOH structures |
input.inp
MD5md5:bf6c416d1c239475e3e53d1995ba08af
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2.8 KiB | CP2K input file showing all relevant simulation settings |
CHE.py
MD5md5:e8b980a9d17d8a0867012a7f5d161b91
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38.5 KiB | Python script which calculates all free energy steps |
2021.2 (version v1) [This version] | Jan 04, 2021 | DOI10.24435/materialscloud:ex-va |