About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
Presentation Title |
Data-Driven Discovery of 2D Materials' Systems for Solar Energy Conversion |
Author(s) |
Arunima K. Singh |
On-Site Speaker (Planned) |
Arunima K. Singh |
Abstract Scope |
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 2D materials for photocatalytic splitting of water to hydrogen. One of the most daunting challenges in solar-driven water-splitting 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 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. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, Nanotechnology |