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PreprintCC BYChemRxiv

PtSe2/Graphene Interfacial Coupling Enhances the Intrinsic Electrocatalytic Activity of PtSe2 Edge Sites

  • Ilias M. Oikonomou1,2,3,4,5
  • Axel Zuber6
  • Apostolos Koutsioukis3,4,5
  • Iva Plutnarová7,8
  • Zdenek Sofer7,8
  • Michelle P. Browne6
  • Thomas Brumme1,2
  • Thomas Heine1,2,9,10,11,12
  • Valeria Nicolosi3,4,5
12 affiliations
  1. 1Chair of Theoretical Chemistry
  2. 2Technische Universität Dresden
  3. 3CRANN Research Centre
  4. 4Trinity College Dublin
  5. 5School of Chemistry
  6. 6Department of Catalytic Materials: Design and Integration, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, Berlin, Germany
  7. 7Department of Inorganic Chemistry, Faculty of Chemical Technology
  8. 8University of Chemistry and Technology Prague
  9. 9Centrum for Advanced Systems Understanding
  10. 10CASUS
  11. 11Department of Chemistry
  12. 12Yonsei University and IBS Center for Nanomedicine
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Abstract

Platinum-based chalcogenides (PtX2) can be efficiently activated as electrocatalysts for water splitting through the hydrogen evolution reaction (HER). Edges in layered PtSe2 are effective in HER; however, the effect of edge interaction with conductive electrodes like graphene remains unclear. This study investigates the mechanism by which PtX2 (X = S, Se, Te) edges interact with graphene to uncover the origin of chalcogen-dependent differences in electrocatalysis through interfacial electronic coupling. Graphene flakes decorated with PtX2 nanosheets have reduced overpotential and enhanced kinetics in the HER. Interestingly, PtSe2/graphene exhibits the lowest overpotential among all samples, even though it also has the lowest electrochemically accessible surface area. First-principles calculations confirm the interfacial coupling between PtSe2 edges and graphene with pronounced charge accumulation in platinum-selenium edges. Gibbs free energy calculations show different activities for different chalcogens of PtX2/graphene, consistent with experimental results. Our findings indicate that graphene acts as an electronic regulator for PtSe2/graphene, which enhances the intrinsic catalytic activity of the platinum-selenium edge sites, making them more effective for the HER despite their lower density. This interfacial electronic coupling through conductive electrodes provides a powerful strategy for the rational design of next-generation electrocatalysts, enabling enhanced activity and selectivity in advanced electrochemical systems.

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Cite

BibTeXRIS
BibTeX
@misc{oikonomou2026ptse2graphene,
  title = {{PtSe2/Graphene Interfacial Coupling Enhances the Intrinsic Electrocatalytic Activity of PtSe2 Edge Sites}},
  author = {Ilias M. Oikonomou and Axel Zuber and Apostolos Koutsioukis and Iva Plutnarová and Zdenek Sofer and Michelle P. Browne and Thomas Brumme and Thomas Heine and Valeria Nicolosi},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15009764/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009764/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - PtSe2/Graphene Interfacial Coupling Enhances the Intrinsic Electrocatalytic Activity of PtSe2 Edge Sites
AU  - Ilias M. Oikonomou
AU  - Axel Zuber
AU  - Apostolos Koutsioukis
AU  - Iva Plutnarová
AU  - Zdenek Sofer
AU  - Michelle P. Browne
AU  - Thomas Brumme
AU  - Thomas Heine
AU  - Valeria Nicolosi
PY  - 2026
DA  - 2026/10/02
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009764/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009764/v1
AB  - Platinum-based chalcogenides (PtX2) can be efficiently activated as electrocatalysts for water splitting through the hydrogen evolution reaction (HER). Edges in layered PtSe2 are effective in HER; however, the effect of edge interaction with conductive electrodes like graphene remains unclear. This study investigates the mechanism by which PtX2 (X = S, Se, Te) edges interact with graphene to uncover the origin of chalcogen-dependent differences in electrocatalysis through interfacial electronic coupling. Graphene flakes decorated with PtX2 nanosheets have reduced overpotential and enhanced kinetics in the HER. Interestingly, PtSe2/graphene exhibits the lowest overpotential among all samples, even though it also has the lowest electrochemically accessible surface area. First-principles calculations confirm the interfacial coupling between PtSe2 edges and graphene with pronounced charge accumulation in platinum-selenium edges. Gibbs free energy calculations show different activities for different chalcogens of PtX2/graphene, consistent with experimental results. Our findings indicate that graphene acts as an electronic regulator for PtSe2/graphene, which enhances the intrinsic catalytic activity of the platinum-selenium edge sites, making them more effective for the HER despite their lower density. This interfacial electronic coupling through conductive electrodes provides a powerful strategy for the rational design of next-generation electrocatalysts, enabling enhanced activity and selectivity in advanced electrochemical systems.
ER  -