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<p>Design and development of efficient single-atom catalysts (SACs) for one-step hydroxylation of benzene to phenol are of great importance, but the differences of metal sites remain unclear, rendering the further development challenging. Herein, we study the performance of Fe, Co, and Cu SACs (M SA/CNO) in benzene hydroxylation. Cu SA/CNO exhibits a significantly higher activity and a comparable phenol selectivity compared with Fe SA/CNO and Co SA/CNO. After a reaction time of 6h, the phenol yield reaches 38.4% over Cu SA/CNO, which is 4 and 10 times higher than that of Fe SA/CNO and Co SA/CNO, respectively. After 15h, a phenol yield of 67.2% is observed over Cu SA/CNO. Theoretical studies reveal that the high activity of Cu single sites stems from the susceptibility to activation that relates to the strong inter-orbital interaction of Cu sites with O atoms in Cu-N<sub>4</sub>-O<sub>2</sub> configuration, as well as the relatively lower energy barriers for hydrogen transfer.</p>

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Understanding the high performance of single-copper-sites in the hydroxylation of benzene to phenol

  • 期刊论文

  • 发表日期：

    2026年3月21日

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  • Xuan Lv,
  • Daning Shi,
  • Yue Zhou,
  • Yuxia Kang,
  • Jiming Zheng,
  • Jinbo Bai,
  • Kunyue Leng,
  • Chunxia Hong,
  • Hu Zhang,
  • Bojiang Du,
  • Yunteng Qu,
  • Yi Wang

摘要

Design and development of efficient single-atom catalysts (SACs) for one-step hydroxylation of benzene to phenol are of great importance, but the differences of metal sites remain unclear, rendering the further development challenging. Herein, we study the performance of Fe, Co, and Cu SACs (M SA/CNO) in benzene hydroxylation. Cu SA/CNO exhibits a significantly higher activity and a comparable phenol selectivity compared with Fe SA/CNO and Co SA/CNO. After a reaction time of 6h, the phenol yield reaches 38.4% over Cu SA/CNO, which is 4 and 10 times higher than that of Fe SA/CNO and Co SA/CNO, respectively. After 15h, a phenol yield of 67.2% is observed over Cu SA/CNO. Theoretical studies reveal that the high activity of Cu single sites stems from the susceptibility to activation that relates to the strong inter-orbital interaction of Cu sites with O atoms in Cu-N4-O2 configuration, as well as the relatively lower energy barriers for hydrogen transfer.