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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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

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Title
Effect of Shuttling Catalyst on the Migration of Hydrogen Adatoms: A Strategy for the Facile Hydrogenation of Graphene
Author
Han, Sang SooKim, HyungjunPark, Noejung
Keywords
Catalytic effects; Density functional theory calculations; Direct transition; H migration; Hydrogen adatoms; Physisorbed molecules; Randomly distributed; Second-nearest-neighbor; Thermodynamic effect
Issue Date
201112
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY C, v.115, no.50, pp.24696 - 24701
Abstract
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.
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DOI
http://dx.doi.org/10.1021/jp209934z
ISSN
1932-7447
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