The International Energy Agency reports that the combustion of fossil fuels results in serious energy crisis and environmental pollution. Fortunately Hydrogen can tackle these challenges. However, nowadays producing hydrogen mainly originates from fossil fuels. To date, a very promising route to produce hydrogen is photocatalytic water splitting by utilizing solar energy.
Whereas, most of 3D photocatalysts can not utilize visible light. Experiments have proved that 2D materials can enhance the photocatalytic performances. However, experiments are expensive and time consuming. Encouragingly, theory such as first-principles calculations can fast screen 2D materials with accuracy comparable to experiments. Now many predicted 2D photocatalysts have been synthesized. However, they are still far behind requirements for practical applications. Strong light absorption and great carrier mobilities are both urgently needed for efficient photocatalysts. Hence, tremendous progress has been made on developing high-performance 2D phtocatalysts for producing hydrogen.
The major goal of our research is to design and predict novel 2D phtocatalysts by using first-principles calculations. We have successfully predicted a series of novel monolayers and heterostructures for producing hydrogen. Here, I will briefly introduce the design methods and recent advances of 2D phtocatalysts from a theoretical perspective, and show our latest advances in studying high-performance 2D phtocatalysts.
- The methods described here can be used for others to design novel 2D materials.
- Our research work will stimulate further experimental efforts in developing high-performance 2D phtocatalysts for producing hydrogen.
- We can provide theoretical support for the experimental studies.