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Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst

Azim Fitri Zainul Abidin1, Ikutaro Hamada1*

1 Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan

* Corresponding authors emails: ikutaro.hamada@gmail.com
DOI10.24435/materialscloud:hv-yd [version v1]

Publication date: Sep 20, 2022

How to cite this record

Azim Fitri Zainul Abidin, Ikutaro Hamada, Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst, Materials Cloud Archive 2022.117 (2022), doi: 10.24435/materialscloud:hv-yd.


It has been well established that nitrogen coordinated transition metal, TM-N4-C (TM=Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results obtained using density functional theory calculations vary from one to another, which can lead to controversy. Herein, we assess the accuracy of the theoretical approach using different class of exchange-correlation functionals, i.e., Perdew-Burke-Ernzerhof (PBE) and revised PBE (RPBE), those with the Grimme's semiempirical dispersion correction (PBE+D3 and RPBE+D3), and the Bayesian error estimate functional with the nonlocal correlation (BEEF-vdW) on the reaction energies of oxygen reduction reaction on TM-N4 moieties in graphene and those with OH-termination. We found that the predicted overpotentials using RPBE+D3 are comparable and consistent with those using BEEF-vdW. Our finding indicates that a proper choice of the exchange-correlation functional is crucial to a precise description of the catalytic activity of this system.

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29.6 MiB An archive file containing raw input and output files of density functional theory calculations using Quantum-ESPRESSO and python scripts and raw output files of vibrational analyses using ASE.


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External references

Journal reference
Azim Fitri Zainul Abidin and Ikutaro Hamada, Surf. Sci. 724, 122144 (2022). doi:10.1016/j.susc.2022.122144


Density functional theory Single atom catalyst oxygen reduction reaction exchange-correlation functional

Version history:

2022.117 (version v1) [This version] Sep 20, 2022 DOI10.24435/materialscloud:hv-yd