Nanostructured NaFeS2 as a cost-effective and robust electrocatalyst for hydrogen and oxygen evolution with reduced overpotentials

V. G. Dileepkumar, C. Pratapkumar, Ramarao Viswanatha, Basavanakote M. Basavaraja, Rapela R. Maphanga, Madhu Chennabasappa, Narasimha Srinivasa, Siddaramanna Ashoka, Zhong Chen, Sami Rtimi, Kolleboyina Jayaramulu, Rajendra S. Varma, Gyorgy Szekely, Mysore Sridhar Santosh

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18 Scopus citations


One of the biggest challenges currently in the field of energy generation and conservation is to develop a stable, scalable and cost-effective electrocatalyst with reduced overpotentials for both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). This unprecedented effort presents a robust, non-costly ternary alkali metal-based chalcogenide (NaFeS2) as an effective and highly active electrocatalyst prepared by the hydrothermal method. The monocrystalline nature of the NaFeS2 nanostructures was shown using SAED patterns. The differences in the atomic radii of Na and Fe favors the formation of Fe-S bonds largely contributing to the enhanced electrocatalytic activity of NaFeS2. Further, a decrease in the kinetic energy of the catalytic reaction increases the electrocatalytic property of NaFeS2. We also highlighted the contribution of the high surface area, the Fermi level and the d-orbitals of Fe in enhancing the OER. NaFeS2/NF shows a current density of 200 mA cm−2 with a small potential of 1.60 V and an overpotential of 370 mV indicating that the material possesses a remarkable electrocatalytic activity outperforming other electrocatalysts in the category. Further, by displaying a potential of −220 mV, NaFeS2/NF attained a current density of −100 mA cm−2, demonstrating a significantly improved HER performance of the electrocatalyst. Also, at a potential of −220 mV, the material exhibited a high stability at a continuous electrolysis of about 30 h. The density functional theory (DFT) calculations indicated that out of the possible adsorption sites on the NaFeS2 surface, only (0 1 0) and (1 0 0) exhibit catalytically preferential adsorption energy (EH) values, which are eventually responsible for the superior electrocatalytic activity. Finally, both the experimental studies and the DFT calculations complement each other and present NaFeS2 as a potentially promising bifunctional electrocatalyst for water splitting applications, which can be scaled-up and deployed for large-scale hydrogen productions.
Original languageEnglish (US)
Pages (from-to)131315
JournalChemical Engineering Journal
StatePublished - Jul 14 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-08-12
Acknowledgements: This work was supported by the Science and Engineering Research Board, Govt. of India under the ASEAN – India Collaborative R&D Scheme (Project Grant No. CRD/2018/000066 M.S.S) of the ASEAN – India S&T Development Fund (AISTDF). K.J.R. acknowledges the support from the Indian Institute of Technology Jammu for providing a seed grant (SGT-100038) and SERB for the Start-up Research Grant (SRG/2020/000865). S. Rtimi thanks EPFL for the Swissnex-fellowship to Bangalore.

ASJC Scopus subject areas

  • Environmental Chemistry
  • General Chemical Engineering
  • General Chemistry
  • Industrial and Manufacturing Engineering


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