Abstract Scope |
Photocatalytic fuel production, e.g. generation of hydrogen from water splitting or the conversion of the greenhouse gas carbon dioxide to chemical fuels, promise us alternative energy sources that are clean, environmentally friendly, and renewable. In this talk, I will show how we designed first-principles simulations based descriptors for thermodynamic stability, synthesizability, corrosion resistance, visible-light absorption, and compatibility of the electronic structure for the catalytic reaction and used them for a rational data-driven photocatalytic materials screening. I will present two examples here, first where we have performed the largest CO2 photocathode search to date, starting with 68,860 candidate materials and found that only 52 materials meet the stringent requirements for CO2 reduction photocatalysts. In the other example, I will show how we employed data-mining and high-throughput simulations to design two-dimensional forms of the discovered photocathodes that promise high-efficiency fuel production due to their large specific surface area. |