Computation-Aided Discovery and Synthesis of 2D PrOBr Photocatalyst

Rongyan Wang, Zhenbin Wang*, Lingxia Zhang*, Qiang Wang, Zhengliang Zhao, Weimin Huang, Jianlin Shi*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review


Developing photocatalysts is essential for converting solar energy into chemical fuels. Herein, we report the discovery and synthesis of praseodymium oxyhide (PrOBr), a two-dimensional (2D) rare-earth material, as an efficient photocatalyst. By performing high-throughput screening over popular computational 2D materials databases, we have identified 2D PrOBr as a promising photocatalyst with potentially good stability and activity. 2D PrOBr was successfully synthesized via the exfoliation of bulk PrOBr powders. The intrinsic photocatalytic activities of this 2D material were further validated. The measured hydrogen evolution rate of water splitting and the methane production rate of carbon dioxide reduction are 60.28 μmol·h-1·g-1 and 0.862 μmol·h-1·g-1, which are about 3-6 times and 7 times higher than that of the typical 2D photocatalysts (e.g., 2D C3N4 and BiOCl), respectively.

Original languageEnglish
JournalACS Energy Letters
Issue number6
Pages (from-to)1980-1986
Publication statusPublished - 2022


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