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• W3100953894 abstract "We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca−Ca distance of 10 Å without clustering of the Ca atoms, and up to six H2 molecules can bind to a Ca atom with a binding energy of ∼0.2 eV/H2. A Ca-decorated zigzag graphene nanoribbon (ZGNR) can reach the gravimetric capacity of ∼5 wt % hydrogen. We also consider various edge geometries of the graphene for Ca dispersion." @default.
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• W3100953894 date "2010-01-27" @default.
• W3100953894 modified "2023-10-16" @default.
• W3100953894 title "Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage" @default.
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• W3100953894 doi "https://doi.org/10.1021/nl902822s" @default.
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