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Light-Driven Trap Engineering in Direct Z-Scheme Channels for Ultrafast N2 Fixation
Cun-Biao Lin1, De-Bo Lin1, Wen-Xian Chen1
1H-PSI Computational Chemistry Lab, Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China.
The Journal of Physical Chemistry Letters
|December 8, 2025
Summary
Defect engineering in C7N6/MoSe2 heterojunctions creates shallow trap states. These states accelerate recombination, enhancing photocatalytic nitrogen fixation efficiency under ambient conditions.
Area of Science:
- Materials Science
- Computational Chemistry
- Catalysis
Background:
- Efficient photocatalytic nitrogen fixation is crucial for sustainable ammonia production.
- Understanding charge carrier dynamics in heterojunctions is key to optimizing photocatalyst performance.
- Defect engineering offers a promising route to tune electronic properties of materials.
Purpose of the Study:
- To investigate the role of Se vacancy and B atom doping in the C7N6/MoSe2 heterojunction for photocatalytic N2 fixation.
- To elucidate the mechanisms of charge carrier transport, recombination, and N2 activation.
- To enhance ammonia selectivity and efficiency under ambient conditions.
Main Methods:
- Density Functional Theory (DFT) combined with Nonadiabatic Molecular Dynamics (NAMD).
- Real-time Time-Dependent DFT (RT-TDDFT) for analyzing carrier dynamics.
- Computational modeling of heterojunctions with defect strategies.
Main Results:
- Shallow charge trap states induced by Se vacancy and B doping regulate carrier transport and velocity.
- Rapid capture-release mechanism accelerates interlayer recombination, reducing carrier lifetime.
- Photogenerated electrons activate N2 within 55 fs, facilitated by Boron dopants.
- Achieved a low limiting potential of -0.23 V and improved NH3 selectivity.
Conclusions:
- Defect engineering in C7N6/MoSe2 Z-scheme heterojunctions effectively modulates charge migration and recombination.
- Shallow trap states enhance carrier redox capabilities, crucial for efficient photocatalytic N2 fixation.
- This study provides a novel perspective for designing ambient photocatalysts for nitrogen fixation.
