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- W2595698832 abstract "Principle behind the highest catalytic ability of the least coordinated gold remains a puzzle. With the aid of density functional theory calculations, we show that in 3-coordinated gold cages (i) the Au–Au bond contracts by ∼5% in average, (ii) the valance density-of-states shift up to Fermi level when the Au55 cluster turns into an Au12 cage, and (iii) the activation energy for CO oxidation drops in sequence, Au55 cluster (13.6 Kcal/mol), Au42 cage (8.0 Kcal/mol), Au13(6.5 Kcal/mol), and Au12 cage (5.1 Kcal/mol), with comparing the reaction paths and spin states. The principle clarified here paves the way for the design of gold nanocatalyst." @default.
- W2595698832 created "2017-03-23" @default.
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- W2595698832 date "2017-05-01" @default.
- W2595698832 modified "2023-10-18" @default.
- W2595698832 title "Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization" @default.
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- W2595698832 doi "https://doi.org/10.1063/1.4978041" @default.
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