Single Atomic Cu-N2 Catalytic Sites for Highly Active and Selective Hydroxylation of Benzene to Phenol

Ting Zhang, Xiaowa Nie, Weiwei Yu, Xinwen Guo, Chunshan Song, Rui Si, Yuefeng Liu, Zhongkui Zhao

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


Searching for an efficient single-atom catalyst for benzene hydroxylation to phenol is of critical importance, but it still remains a challenge. Herein, a single-atom catalyst with unique Cu-N2 moieties (Cu1-N2/HCNS) was prepared and confirmed by HAADF-STEM and EXAFS. Turnover number (TON) over Cu1-N2/HCNS (6,935) is 3.4 times of Cu1-N3/HCNS (2,034) under the same reaction conditions, and both exhibit much higher phenol selectivity (close to 99%) and stability compared with Cu nanoparticles and nanoclusters. Experiments and DFT calculations reveal that atomically dispersed Cu species are active sites for benzene hydroxylation to phenol, and the Cu-N2 is more active than Cu-N3 owing to its much lower energy barrier concerning the activation of H2O2 led by its unique coordination state of local atomic structure. We envision that this work opens a new window for modulating coordination environments of single metallic atoms in catalysis design. Catalysis; Materials Synthesis; Nanomaterials

Original languageEnglish (US)
Pages (from-to)97-108
Number of pages12
StatePublished - Dec 20 2019

All Science Journal Classification (ASJC) codes

  • General


Dive into the research topics of 'Single Atomic Cu-N<sub>2</sub> Catalytic Sites for Highly Active and Selective Hydroxylation of Benzene to Phenol'. Together they form a unique fingerprint.

Cite this