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Puntos clave

• The study aims to design and evaluate zinc single-atom catalysts within organic frameworks for enhanced catalytic performance.
• Computational modeling techniques were employed to design zinc single-atom catalysts.
• Various configurations in organic frameworks were tested for catalytic efficiency.
• Performance metrics were analyzed to determine the optimal design.
• Identified several zinc single-atom configurations with enhanced catalytic activity.
• Showed that lantern organic frameworks significantly improve stability and reactivity of catalysts.