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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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Computational study of hydrogen storage characteristics of covalent-bonded graphenes

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Title
Computational study of hydrogen storage characteristics of covalent-bonded graphenes
Author
Park, NoejungHong, SuklyunKim, GyubongJhi, Seung-Hoon
Keywords
Ambient conditions; Graphene; Molecular binding; Transition metal dispersion
Issue Date
2007-07
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.129, no.29, pp.8999 - 9003
Abstract
We performed first-principles calculations to investigate the hydrogen storage characteristics of carbon-based 3-D solid structures, called covalently bonded graphenes (CBGs). Using the density functional method and the Møller-Plesset perturbation method, we show that H2 molecular binding in the CBGs is stronger than that on an isolated graphene with an increase of 20 to ∼150% in binding energy, which is very promising for storage at ambient conditions. We also suggest that the CBGs of appropriate size can effectively work as frameworks for transition metal dispersion. The adsorption properties of hydrogen on the metal atoms dispersed inside the CBGs are also presented.
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DOI
10.1021/ja0703527
ISSN
0002-7863
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PHY_Journal Papers
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