biostudies-literatureWen YNational Natural Science Foundation of China (National Science Foundation of China)3537https://www.ebi.ac.uk/biostudies/studies/S-EPMC11997086biostudies-literatureUnknown16(1)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 generateNature communicationsRevealing the structure-activity relationship of Pt<sub>1</sub>/CeO<sub>2</sub> with <sup>17</sup>O solid-state NMR spectroscopy and DFT calculations.PMC119970862240211922472075, 22272075, W2421041, 21972066, 9174520221773047, U1832180Wen YXia XGuan HChen JWen QWang FNie LHou WWang MLi WDeng CKe XDing WWen JZhu JZhang ZTang WPeng LDu JHfalseRevealing the structure-activity relationship of Pt<sub>1</sub>/CeO<sub>2</sub> with <sup>17</sup>O solid-state NMR spectroscopy and DFT calculations.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 generate2025-01-01T00:00:00Z2025 Apr2025-06-26T03:06:10.024Z2025-06-26T03:06:10.024ZS-EPMC119970864022932010.1038/s41467-025-58709-2