Physical origins of weak H<sub>2</sub> binding on carbon nanostructures Insight from ab initio studies of chemically functionalized graphene nanoribbons.

Physical origins of weak H<sub>2</sub> binding on carbon nanostructures [electronic resource] : Insight from ab initio studies of chemically functionalized graphene nanoribbons.

Here, we have performed ab initio density functional theory calculations, incorporating London dispersion corrections, to study the absorption of molecular hydrogen on zigzag graphene nanoribbons whose edges have been functionalized by OH, NH<sub>2</sub>, COOH, NO<sub>2</sub>...

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Bibliographic Details
Online Access: Online Access (via OSTI)
Corporate Author: Lawrence Livermore National Laboratory (Researcher)
Format: Government Document Electronic eBook
Language:English
Published: Washington, D.C. : Oak Ridge, Tenn. : United States. Department of Energy. ; distributed by the Office of Scientific and Technical Information, U.S. Department of Energy, 2014.
Subjects:
Materials Science.
Hydrogen.
Inorganic, Organic, Physical And Analytical Chemistry.
Condensed Matter Physics, Superconductivity And Superfluidity.
Energy Storage.

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Call Number: E 1.99:llnl-jrnl--643966
E 1.99:llnl-jrnl--643966 Available

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