Data-Driven Discovery of Materials for Photocatalytic Energy Conversion

Photocatalytic fuel production, e.g. generation of hydrogen from water splitting or the conversion of the greenhouse gas carbon dioxide to chemical fuels, promises us alternative energy sources that are clean, environmentally friendly and renewable. Advancements have been made in improving the efficiencies and product selectiveness of currently known photocatalysts, but the attempts for finding new photocatalytic materials have been few and based largely on trial and error.

In this talk, I will show how we can design first-principles simulations based descriptors for synthesizability, corrosion resistance, visible-light absorption, and compatibility of the electronic structure for the catalytic reaction and use them for a rational 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.¹ The photocathode materials identified include 9 materials previously reported as CO₂ photocathodes, as well as the discovery of a set of 43 new candidate photocathodes. In the other example, I will show how we discovered five manganese-based ternary metal-oxides for oxygen evolution through a joint computational and experimental photocatalyst screening.²

1. Singh, Arunima K., Joseph H. Montoya, John M. Gregoire, and Kristin A. Persson, Nature Communications 10, no. 1 (2019): 443.
2. Shinde, Aniketa, Santosh K. Suram, Qimin Yan, Lan Zhou, Arunima K. Singh, Jie Yu, Kristin A. Persson, Jeffrey B. Neaton, and John M. Gregoire, ACS Energy Letters 2, no. 10 (2017): 2307-2312.