# Developing Ni single-atom sites in carbon nitride for efficient photocatalytic H2O2 production

“Developing Ni single-atom sites in carbon nitride for efficient photocatalytic H2O2 production” (2023), by Xu Zhang et al. Energy research paper. Original abstract below, unchanged. A free PDF is available.

- Authors: Xu Zhang, Hui Dong Su, Peixin Cui, Yongyong Cao, Zhenyuan Teng, Qitao Zhang, Yang Wang, Yibo Feng, Ran Feng, Jixiang Hou et al.
- Published: November 6, 2023
- Field: Energy
- DOI: https://doi.org/10.1038/s41467-023-42887-y
- Free PDF: https://www.nature.com/articles/s41467-023-42887-y.pdf

## Abstract

Photocatalytic two-electron oxygen reduction to produce high-value hydrogen peroxide (H 2 O 2 ) is gaining popularity as a promising avenue of research. However, structural evolution mechanisms of catalytically active sites in the entire photosynthetic H 2 O 2 system remains unclear and seriously hinders the development of highly-active and stable H 2 O 2 photocatalysts. Herein, we report a high-loading Ni single-atom photocatalyst for efficient H 2 O 2 synthesis in pure water, achieving an apparent quantum yield of 10.9% at 420 nm and a solar-to-chemical conversion efficiency of 0.82%. Importantly, using in situ synchrotron X-ray absorption spectroscopy and Raman spectroscopy we directly observe that initial Ni-N 3 sites dynamically transform into high-valent O 1 -Ni-N 2 sites after O 2 adsorption and further evolve to form a key *OOH intermediate before finally forming HOO-Ni-N 2 . Theoretical calculations and experiments further reveal that the evolution of the active sites structure reduces the formation energy barrier of *OOH and suppresses the O=O bond dissociation, leading to improved H 2 O 2 production activity and selectivity.

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