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Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective
Mukesh Jakhar1, Ashok Kumar1, Pradeep K Ahluwalia2
1Department of Physics, Central University of Punjab, Bathinda 151401, India.
Materials (Basel, Switzerland)
|March 25, 2022
Summary
Developing novel 2D photocatalysts is key for clean energy via water splitting. This review details theoretical strategies to engineer these materials for efficient hydrogen production without cocatalysts.
Area of Science:
- Materials Science
- Chemistry
- Physics
Background:
- Photocatalytic water splitting is crucial for clean energy production.
- Novel semiconductor materials, especially 2D nanomaterials, are needed for high-yield hydrogen generation.
- First-principles studies are powerful tools for screening photocatalytic systems.
Purpose of the Study:
- To review essential properties of 2D photocatalysts.
- To highlight theoretical engineering advances in 2D materials for improved photocatalytic water splitting.
- To bridge theoretical and experimental research for next-generation 2D photocatalysts.
Main Methods:
- Theoretical engineering of 2D materials.
- First-principles computational studies.
- Review of strategies including single-atom catalysts, defect/strain engineering, Janus structures, heterostructures, multilayer configurations, and edge modification.
Main Results:
- Summarized advancements in theoretical engineering of 2D materials for water splitting.
- Highlighted strategies to overcome challenges like large overpotential without cocatalysts.
- Detailed the impact of various engineering approaches on photocatalytic efficiency.
Conclusions:
- Theoretical engineering offers effective pathways to enhance 2D photocatalysts for water splitting.
- Advanced strategies can overcome limitations in current photocatalytic systems.
- This review provides a theoretical foundation for experimental development of efficient 2D photocatalysts.
