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

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, Weiping Ding, Junchao Chen () and Luming Peng ()
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Yujie Wen: Nanjing University
Fang Wang: Nanjing University
Jie Zhu: 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
Hanxi Guan: Institute of Zhejiang University-Quzhou
Lei Nie: 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

Nature Communications, 2025, vol. 16, issue 1, 1-10

Abstract: 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.

Date: 2025
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DOI: 10.1038/s41467-025-58709-2

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