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Descriptor-guided Fe/V co-doped hollow MoO2 nanostructures for photo-assisted water splitting
Zi-Ang Lu1, Shan Jin2, Tingting Qu1
1State Key Laboratory of Space Power-Sources, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, PR China.
Journal of Colloid and Interface Science
|June 22, 2026
Summary
Fe/V co-doping enhances MoO2 for bifunctional water splitting, improving hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) performance under illumination. This strategy optimizes adsorption and charge transfer for efficient photo-assisted electrocatalysis.
Area of Science:
- Materials Science
- Catalysis
- Electrochemistry
Background:
- Bifunctional water splitting requires catalysts with distinct properties for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER).
- Molybdenum dioxide (MoO2) is a promising conductive oxide, but its efficiency for water splitting needs enhancement.
- Tailoring local chemical environments in oxides can optimize adsorption and charge transfer for catalytic reactions.
Purpose of the Study:
- To develop a descriptor-informed Fe/V co-doping strategy for MoO2 to improve photo-assisted electrocatalysis.
- To investigate the synergistic effects of Fe and V doping on MoO2's bifunctional water splitting performance.
- To understand the structure-property relationships governing the enhanced catalytic activity.
Main Methods:
- Density functional theory (DFT) screening to identify optimal dopants based on thermodynamics, bond mismatch, and electronic states.
- Synthesis of Mo0.9Fe0.05V0.05O2 and comparison with pristine MoO2 and single-doped materials.
- Electrochemical measurements under illumination to evaluate HER and OER performance.
- Optical characterization and finite-difference time-domain (FDTD) simulations to study light interaction.
- DFT reaction energetics to analyze site-dependent catalytic preferences.
Main Results:
- Fe/V co-doping successfully integrated into the MoO2 framework, forming Mo0.9Fe0.05V0.05O2.
- The co-doped catalyst exhibited superior bifunctional water splitting performance compared to pristine and single-doped MoO2.
- Mo0.9Fe0.05V0.05O2 required lower overpotentials for both HER and OER under illumination.
- Enhanced charge transfer and light-induced current response were observed in the co-doped material.
- Hollow architecture promoted optical-field localization, and DFT suggested V sites favor H adsorption while Fe sites facilitate OER intermediates.
Conclusions:
- Descriptor-informed co-doping with Fe and V is an effective strategy to activate MoO2 for photo-assisted bifunctional water splitting.
- Synergistic effects between Fe and V dopants, guided by lattice compatibility and electronic perturbation, enhance catalytic activity.
- The study highlights the importance of tailoring local environments for optimizing catalyst performance in water splitting applications.
