Efficient Z-Scheme Photocatalyst for Hydrogen Production via Water Splitting Using CH3- and F-Modified C60
Xue-Qing Wan1, Chuan-Lu Yang1,2, Wen-Jie Shi1
1School of Physics and Optoelectronic Engineering, Ludong University, Yantai, 264025, China.
Small (Weinheim an Der Bergstrasse, Germany)
|June 10, 2025
Summary
Modifying fullerene-based heterostructures with F and CH3 radicals significantly enhances photocatalytic water splitting for hydrogen production. These functionalized materials exhibit improved carrier separation and spontaneous hydrogen and oxygen evolution reactions.
Area of Science:
- Materials Science
- Photocatalysis
- Computational Chemistry
Background:
- Efficient photocatalytic water splitting is crucial for sustainable hydrogen production.
- Optimizing carrier utilization and reaction kinetics are key challenges in photocatalyst design.
Purpose of the Study:
- To investigate the impact of F and CH3 functionalization on C60-based heterostructures for photocatalysis.
- To explore the mechanisms behind enhanced hydrogen and oxygen evolution reactions.
Main Methods:
- Computational modeling of CH3@C60/ZrS2, F@qHP-C60/GeC, and F@qHP-C60/Bi heterostructures.
- Analysis of electrostatic potential, Gibbs free energy, and band gap properties.
- Non-adiabatic molecular dynamics simulations.
Main Results:
- Functionalized heterostructures exhibit enhanced electrostatic potential, improving carrier separation and reaction kinetics.
- Reduced Gibbs free energies (ΔG) facilitate spontaneous hydrogen evolution reaction (HER) and oxygen evolution reaction (OER).
- Smaller band gaps lead to faster electron-hole recombination and longer carrier lifetimes, enhancing Z-scheme efficiency.
Conclusions:
- F and CH3 functionalization significantly boosts the photocatalytic performance of C60-based heterostructures.
- These modified materials demonstrate potential as efficient photocatalysts for hydrogen production.
- The study provides insights for designing advanced photocatalysts using C60 and qHP-C60 monolayers.
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