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Oxygen reduction reaction on single-atom catalysts from density functional theory calculations combined with an implicit solvation model

Azim Fitri Ainul 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: ihamada@prec.eng.osaka-u.ac.jp
DOI10.24435/materialscloud:7j-bt [version v1]

Publication date: Jun 22, 2023

How to cite this record

Azim Fitri Ainul Abidin, Ikutaro Hamada, Oxygen reduction reaction on single-atom catalysts from density functional theory calculations combined with an implicit solvation model, Materials Cloud Archive 2023.98 (2023), doi: 10.24435/materialscloud:7j-bt.


We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N₄-C (TM = Fe and Co), using the effective screening medium method combined with the reference interaction site model (ESM-RISM). It was found that Fe-N₄-C and Co-N₄-C show comparable ORR activities from the constant electrode potential simulations, in contrast to the results obtained using the constant (neutral) charge simulation, in which the superior performance of Co-N₄-C has been predicted. The constant potential method allows the variable charge and thus, resulting in a potential dependence of the reaction free energies different from that with the constant charge method in which the potential dependence is included as an ad hoc manner. We suggest the importance of the variable charge in the simulation of the electrochemical reaction, which is enabled by ESM-RISM.

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File name Size Description
30.5 MiB Raw input and output files for density functional theory calculations with Quantum-ESPRESSO (QE) and script files and raw data for the calculations of vibrational frequencies with Atomic Simulation Environment (ASE) and QE
1.5 KiB Description of the data contained in data.tar.gz


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External references

Journal reference
A. F. Z. Abidin and I. Hamada, J. Phys. Chem. C doi:10.1021/acs.jpcc.3c02224


density functional theory implicit solvation model oxygen reduction reaction single atom catalyst

Version history:

2023.98 (version v1) [This version] Jun 22, 2023 DOI10.24435/materialscloud:7j-bt