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

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 generate

SUBMITTER: Wen Y 

PROVIDER: S-EPMC11997086 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature