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

All-electron relativistic density functional theory (DFT) calculations on CO oxidation catalyzed by 55-atom gold nanoclusters (Au55) have revealed that all of neutral, anionic, and cationic Au55 clusters exhibit stronger catalytic efficiency toward CO oxidation at low temperatures. High spin energy profiles and spin crossing play a noticeably important role in CO oxidation catalyzed by gold nanoclusters. Our findings provide new insight into the charge and spin-state effects of gold nanoclusters within gold nanocatalysts.