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Revealing the structure-activity relationship of Pt1/CeO2 with 17O solid-state NMR spectroscopy and DFT calculations

Author

Listed:
  • Yujie Wen

    (Nanjing University)

  • Fang Wang

    (Nanjing University)

  • Jie Zhu

    (Zhejiang University
    Zhejiang University)

  • Qian Wen

    (University of Science and Technology of China)

  • Xiaoli Xia

    (Nanjing University)

  • Juan Wen

    (Nanjing University)

  • Changshun Deng

    (Nanjing University)

  • Jia-Huan Du

    (Nanjing Tech University)

  • Xiaokang Ke

    (Nanjing University)

  • Zhen Zhang

    (University of Science and Technology of China
    University of Science and Technology of China)

  • Hanxi Guan

    (Institute of Zhejiang University-Quzhou)

  • Lei Nie

    (Tiangong University
    Tiangong University)

  • Meng Wang

    (Peking University)

  • Wenhua Hou

    (Nanjing University)

  • Wei Li

    (Nanjing University)

  • Weiping Tang

    (Shanghai Jiao Tong University)

  • Weiping Ding

    (Nanjing University)

  • Junchao Chen

    (Shanghai Jiao Tong University)

  • Luming Peng

    (Nanjing University
    Nanjing University
    Nanjing University)

Abstract

Single-atom catalysts (SACs) have attracted significant interest due to their exceptional and tunable performance, enabled by diverse coordination environments achieved through innovative synthetic strategies. However, various local structures of active sites pose significant challenges for precise characterization, a prerequisite for developing structure-activity relationships. Here, we combine 17O solid-state NMR spectroscopy and DFT calculations to elucidate the detailed structural information of Pt/CeO2 SACs and their catalytic behaviors. The NMR data reveal that single Pt atoms, dispersed from clusters with water vapor, exhibit a square planar geometry embedded in CeO2 (111) surface, distinct from the original clusters and other conventionally generated Pt single atoms. The square planar Pt/CeO2 SAC demonstrates improved CO oxidation performance compared to Pt/CeO2 SAC with octahedral coordination, due to moderately strong CO adsorption and low energy barriers. This approach can be extended to other oxide-supported SACs, enabling spatially resolved characterization and offering comprehensive insights into their structure-activity relationships.

Suggested Citation

  • Yujie Wen & Fang Wang & Jie Zhu & Qian Wen & Xiaoli Xia & Juan Wen & Changshun Deng & Jia-Huan Du & Xiaokang Ke & Zhen Zhang & Hanxi Guan & Lei Nie & Meng Wang & Wenhua Hou & Wei Li & Weiping Tang & W, 2025. "Revealing the structure-activity relationship of Pt1/CeO2 with 17O solid-state NMR spectroscopy and DFT calculations," Nature Communications, Nature, vol. 16(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-58709-2
    DOI: 10.1038/s41467-025-58709-2
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    1. Zihao Zhang & Jinshu Tian & Yubing Lu & Shize Yang & Dong Jiang & Weixin Huang & Yixiao Li & Jiyun Hong & Adam S. Hoffman & Simon R. Bare & Mark H. Engelhard & Abhaya K. Datye & Yong Wang, 2023. "Memory-dictated dynamics of single-atom Pt on CeO2 for CO oxidation," Nature Communications, Nature, vol. 14(1), pages 1-10, December.
    2. Wei Tan & Shaohua Xie & Duy Le & Weijian Diao & Meiyu Wang & Ke-Bin Low & Dave Austin & Sampyo Hong & Fei Gao & Lin Dong & Lu Ma & Steven N. Ehrlich & Talat S. Rahman & Fudong Liu, 2022. "Fine-tuned local coordination environment of Pt single atoms on ceria controls catalytic reactivity," Nature Communications, Nature, vol. 13(1), pages 1-16, December.
    3. Yuhong Li & Xin-Ping Wu & Ningxin Jiang & Ming Lin & Li Shen & Haicheng Sun & Yongzheng Wang & Meng Wang & Xiaokang Ke & Zhiwu Yu & Fei Gao & Lin Dong & Xuefeng Guo & Wenhua Hou & Weiping Ding & Xue-Q, 2017. "Distinguishing faceted oxide nanocrystals with 17O solid-state NMR spectroscopy," Nature Communications, Nature, vol. 8(1), pages 1-6, December.
    4. Yamei Fan & Rongtan Li & Beibei Wang & Xiaohui Feng & Xiangze Du & Chengxiang Liu & Fei Wang & Conghui Liu & Cui Dong & Yanxiao Ning & Rentao Mu & Qiang Fu, 2024. "Water-assisted oxidative redispersion of Cu particles through formation of Cu hydroxide at room temperature," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
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