One of the main problems in environmental materials research is the search for inexpensive and effective photocatalyst materials. In a recent paper titled "First-principles high-throughput screening of bulk piezo-photocatalytic materials for sunlight-driven hydrogen production," Professor Wang Biao's team proposed a high-throughput screening method for piezoelectric photocatalytic materials. The paper was published in the prestigious Journal of Materials Chemistry A (IF: 14.511). Liu Zhao, associate researcher of the team, is the first author of the paper, and DGUT is the first completion unit. The coauthors of this paper include Prof. Chu of UNSW Sydney, and Dr. Cazorla of Polytechnic University of Catalonia.

The conversion of methane, which results in around 830 million tons of carbon dioxide emissions, currently produces roughly three-quarters (about 70 million tons) of the hydrogen used annually globally. One of the most promising alternatives in this regard is photocatalytic hydrogen generation, which uses solar energy to break down water. Although there are numerous photocatalysts used in the production of green hydrogen, it remains difficult to systematically and rationally alter their photoelectric properties in order to provide the perfect photocatalytic effect.

Accurate photocatalyst design may be made possible by piezoelectric materials' ability to change their band gap and band alignment in response to mechanical stimuli. Additionally, the internal electric field produced by the piezoelectric effect can effectively block the composite annihilation of photogenerated hole-electron pairs. However, there are not enough studies in this area and there are not many piezoelectric photocatalysts. Based on the above, Professor Wang Biao's team proposed a high-throughput screening method for piezoelectric photocatalytic materials. The DFT of more than 1000 materials is determined in the piezoelectric material database. A number of piezoelectric photocatalyst materials with outstanding performance were successfully selected using a straightforward and reliable electrostatic model.

Paper link：https://doi.org/10.1039/D2TA05941J