DFT Insight into CO Oxidation Catalyzed by Gold Nanoclusters: Charge Effect and Multi-State Reactivity

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Catalysis using gold nanoparticles supported on oxides has been under extensive investigation for many important application processes.


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A mechanistic crossover is observed upon using nucleobase tagged gold clusters as catalysts favoring the Eley–Rideal mechanism, over the conventional Langmuir–Hinshelwood pathway followed using pristine gold clusters during CO oxidation.


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