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Issue 36, 2016
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Hydrogen motions in defective graphene: the role of surface defects

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Abstract

Understanding the mobility of H at the surface of carbon nanostructures is one of the essential ingredients for a deep comprehension of the catalytic formation of H2 in interstellar clouds. In this paper, we combine neutron vibrational spectroscopy with DFT molecular dynamics simulations to study the local environment of H structures chemisorbed at the surface of disordered graphene sheets. At 5 K, the ground state is composed of large clusters of hydrogen chemisorbed at sp2 carbon sites, on the edges and in voids of the graphene sheets. At temperatures of ∼300 K, a high degree of dispersion of the clusters is observed, involving the breaking and reforming of covalent bonds which, at low temperatures, is mediated by incoherent tunnelling of hydrogen.

Graphical abstract: Hydrogen motions in defective graphene: the role of surface defects

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Publication details

The article was received on 07 Jul 2016, accepted on 22 Aug 2016 and first published on 22 Aug 2016


Article type: Communication
DOI: 10.1039/C6CP04727K
Citation: Phys. Chem. Chem. Phys., 2016,18, 24820-24824
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    Hydrogen motions in defective graphene: the role of surface defects

    C. Cavallari, D. Pontiroli, M. Jiménez-Ruiz, M. Johnson, M. Aramini, M. Gaboardi, S. F. Parker, M. Riccó and S. Rols, Phys. Chem. Chem. Phys., 2016, 18, 24820
    DOI: 10.1039/C6CP04727K

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