Hydrogen (H₂) is an energy carrier of high density that offers an alternative to nonrenewable and polluting petroleum-based fuels for transportation. While first-principles methods have been widely applied to the high-throughput screening of photocatalytic materials for solar H₂ photogeneration, the efficacy of these computational screening techniques has seldom been comprehensively assessed at the experimental level.

Here, we effective procedure to maximize the success rate of high-throughput materials discovery for H₂ photogeneration was demonstrated by conducting a systematic cross-validation of theoretical calculations and experimental measurements. Most of the compounds that were synthesized and tested using this screening protocol exhibited photocatalytic hydrogen evolution, and several of them showed favorable band gap and band edges for overall water splitting.