Catalytic Tango in Diatomic Catalysts: From Precision-Guided Pair Construction to Machine-Learning-Driven Identification and Design

Key Points

• To explore the design and identification of diatomic catalysts using machine learning and precision-guided methods.
• Investigated diatomic catalysts with metal centers and specific coordination environments.
• Applied machine-learning-driven techniques for catalyst identification and design.
• Employed precision-guided methods for constructing catalyst pairs.
• Demonstrated effective identification of novel diatomic catalysts.
• Showed enhanced design capabilities through machine learning techniques.
• Highlighted the importance of cooperative interactions in the two-site catalytic approach.