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• W1987542535 abstract "The interaction between atomic hydrogen and microporous carbon is investigated by density functional theory (DFT) calculations. To reveal how the nanographene structures affect the atomic hydrogen uptake, which is caused by hydrogen spillover, chemisorption energies of a hydrogen atom on four graphene-like fragments are compared: a condensed hexagonal plane, two buckybowls, and a heptagon-containing curved structure. It is shown that hydrogen atoms adsorb strongly at the edge sites and on convex surfaces. Two hydrogen diffusion paths on the carbon surface are examined: hydrogen migration along the C–C bond and hydrogen desorption. The results suggest that a probable path depends on the nanographene structure." @default.
• W1987542535 created "2016-06-24" @default.
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• W1987542535 date "2010-08-01" @default.
• W1987542535 modified "2023-09-27" @default.
• W1987542535 title "Adsorption and diffusion of atomic hydrogen on a curved surface of microporous carbon: A theoretical study" @default.
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• W1987542535 doi "https://doi.org/10.1016/j.cplett.2010.06.077" @default.
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