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 (Au-55) have revealed that all of neutral, anionic, and cationic Au-55 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.