Effect of Shuttling Catalyst on the Migration of Hydrogen Adatoms: A Strategy for the Facile Hydrogenation of Graphene

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Using density functional theory calculations, we have investigated a strategy for the facile hydrogenation of graphene. We show that the presence of polar hydride molecules, such as H(2)O, HF, and NH(3) (physisorbed molecules that mediate/assist the migration of atomic H adatoms on graphene, named "shuttle gases" in the present work), can provide a favorable catalytic effect (lowering the H migration barrier) and a favorable thermodynamic effect (activating the direct transition to the second-nearest-neighbor site). In comparison with the widely known fact that the migration of chemisorbed H is kinetically unfavorable on graphene, this mechanism for shuttling catalysis provides an easier migration channel. We propose that randomly distributed hydrogen adatoms on graphene can transform into a compactly aggregated hydrogenation domain (similar to graphane, as suggested in the literature) by heat treatment in the presence of a shuttling catalyst.
Publisher
AMER CHEMICAL SOC
Issue Date
2011-12
Language
English
Article Type
Article
Keywords

TRANSITION-STATES; PROTON AFFINITIES; ATOMIC-HYDROGEN; SPILLOVER; MECHANISM; GRAPHITE; H2O; NH3

Citation

JOURNAL OF PHYSICAL CHEMISTRY C, v.115, no.50, pp.24696 - 24701

ISSN
1932-7447
DOI
10.1021/jp209934z
URI
http://hdl.handle.net/10203/104463
Appears in Collection
EEW-Journal Papers(저널논문)
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