Coordination-Layer Engineering of Pt Single Atoms on h‑BN for Propane Dehydrogenation via a p‑Band Descriptor Validated by Multiscale Modeling and Knowledge-Informed Machine Learning

Key Points

• The study aims to improve the design and functionality of single-atom catalysts for propane dehydrogenation by enhancing electronic control.
• Applied multiscale modeling to analyze electronic properties.
• Utilized knowledge-informed machine learning for optimization strategies.
• Investigated coordination-layer effects on catalytic activity.
• Demonstrated enhanced electronic control over charge transfer aspects of single-atom catalysts.
• Validated the use of a p-band descriptor in predicting catalytic performance.
• Showed improved propane dehydrogenation efficiency with optimized coordination layers.