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- W2382102382 abstract "We explore theoretically the feasibility of functionalizing carbon nanostructures for hydrogen storage,focusing on the coating of C60 fullerenes with light alkaline-earth metals.Our first-principles density functional theory studies show that both Ca and Sr can bind strongly to the C60 surface,and highly prefer monolayer coating.The strong binding is attributed to an intriguing charge transfer mechanism involving the empty d levels of the metal elements.The charge redistribution,in turn,gives rise to electric fields surrounding the coated fullerenes,which can now function as ideal attractors upon molecular hydrogen adsorption.With a hydrogen uptake of8.4 wt% on Ca32C60,Ca is superior to all the recently suggested metals for metal coated fullerenes in hydrogen storage." @default.
- W2382102382 created "2016-06-24" @default.
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- W2382102382 date "2009-01-01" @default.
- W2382102382 modified "2023-09-24" @default.
- W2382102382 title "Calcium Coated Fullerenes for High-Capacity Hydrogen Storage" @default.
- W2382102382 hasPublicationYear "2009" @default.
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