Document Type

Article

Publication Date

4-1-2026

Department

Department of Physics

Abstract

Photocatalytic water splitting is a promising strategy for clean energy production, but its efficiency is restricted by poor light absorption, charge recombination, and slow reaction kinetics in photocatalytic materials. To address these challenges, a breathing Kagome lattice-based Nb3I8 monolayer is considered in the present study. Its photocatalytic performance is assessed via descriptors including the effective d-band center, spin-dependent carrier mobility, Gibbs free energy, and exchange-current density. The results based on density functional theory predict that the Nb3I8 monolayer is a type II magnetic semiconductor, with spin-up and spin-down bandgap energies of 1.06 and 1.77 eV, respectively. The application of biaxial strain can effectively further tune its electronic structure. An optimized ±2% biaxial strain straddles the reduction potential of water with Gibbs free energy differences (ΔG) of −0.25 and −0.52 eV, respectively, facilitating the hydrogen evolution reaction (HER). Meanwhile, the oxygen evolution reaction (OER) remains constrained by the endothermic formation of the OOH* intermediate, even under the applied strain. These results show that the breathing Kagome lattice-based Nb3I8 monolayer is a promising nanoscale material for spin-engineered photocatalysts, particularly for enhancing the HER in water-splitting applications.

Publisher's Statement

Copyright © 2026 The Authors. Published by American Chemical Society. Publisher’s version of record: https://doi.org/10.1021/acsaem.5c03870

Publication Title

ACS Applied Energy Materials

Creative Commons License

Creative Commons Attribution 4.0 International License
This work is licensed under a Creative Commons Attribution 4.0 International License.

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