Speaker
Description
Two-dimensional (2D) materials have garnered significant attention due to their unique properties which result from their reduced dimensionality and quantum confinement. In this talk, I will present our recent research on the data-driven discovery of various architectures of atomically thin materials for photocatalytic splitting of water for generating clean hydrogen. One of the most daunting challenges in solar-driven hydrogen conversion is simultaneously achieving high efficiency as well as long-term durability in the highly corrosive conditions needed for the photocatalytic reactions. I will show how we predicted 100’s of robust 2D-bulk heterostructures and oxide nanoscroll photocatalysts using big data, machine learning, and high-throughput first-principles computations. We evaluated the intrinsic properties of these 2D systems, such as their electronic properties, optical absorbance, and solubility in aqueous solutions to ascertain their efficacy in water-splitting. Finally, I discuss future research directions and the opportunities for methodological developments to enable computational design and optimization of 2D materials systems for photocatalytic applications.
