Heyrovsky‐Driven Hydrogen Evolution on Pt‐Rh/FePS <sub>3</sub> : A Theoretical Approach
Abstract We explored the HER activity of FePS 3 monolayers in combination with various metals and metal alloys, including Pt, Pd, Ir, Ag, Au, Fe, P, Rh, as well as Pt‐Rh, Ir‐Pt, and Ir‐Rh using state of the art density functional theory for the advantages for electrocatalytic applications. Among these metal and alloy combinations, PtRh/FePS 3 exhibited the lowest Gibbs free energy ( ΔG = 0.06 eV), indicating the highest HER performance. Furthermore, our calculations suggest that hydrogen evolution on Pt‐Rh/FePS 3 follows the Heyrovsky mechanism, supported by a lower energy barrier for the Volmer–Heyrovsky step (0.37 eV) compared to the Volmer–Tafel step. These theoretical findings provide valuable insights for experimentalists aiming to electrocatalyst for efficient HER applications.
Authors
- Ravi Trivedi (ORCID: https://orcid.org/0000-0002-5964-3401)
- Brahmananda Chakraborty (ORCID: https://orcid.org/0000-0001-9611-099X)
Institutions
- Bhabha Atomic Research Centre (IN)
- Homi Bhabha National Institute (IN)
- Karpagam Academy of Higher Education (IN)
Publication Details
- Journal
- ChemistrySelect
- Published
- 2025-05-01
- DOI
- https://doi.org/10.1002/slct.202500018
- Citations
- 3
- Primary Topic
- Electrocatalysts for Energy Conversion
- Type
- article
- Field-Weighted Citation Impact
- 1.09
Funders
- Bhabha Atomic Research Centre