Predicting and Synthesizing Photocatalytic Semiconductor Materials*

The photocatalytic generation of hydrogen fuel is a promising way to store and utilize solar energy and mitigate carbon dioxide emissions. Water-spitting photocatalysts use solar energy to convert water into molecular hydrogen and oxygen. Yet, many of the photoactive materials required for water splitting are costly or inefficient. To accelerate the discovery of photocatalytic materials, a high-throughput computational screening protocol was developed, coupled with experimental synthesis and characterization, to select photoactive materials that can efficiently split water. Several candidates from the list were synthesized and their bandgaps and ability to produce hydrogen were characterized. Many of the compounds exhibited desirable photocatalytic water-splitting properties. This screening provides a framework from which viable photocatalytic materials can be discovered.