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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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First-principles studies of metal-dispersed graphene fragments for hydrogen storage

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Title
First-principles studies of metal-dispersed graphene fragments for hydrogen storage
Author
Jhi, Seung-HoonKim, GyubongPark, Noejung
Keywords
First principles; Hydrogen storage; Metal dispersion
Issue Date
2008-04
Publisher
KOREAN PHYSICAL SOC
Citation
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.52, no.4, pp.1217 - 1220
Abstract
First-principles calculations were carried out to study various metal-dispersed graphitic materials for applications to hydrogen storage. The binding strength between metal and graphitic fragments was investigated for efficient metal dispersion. The characteristics of hydrogen adsorption on dispersed metal atoms were also studied. It was found that either structural imperfection or chemical doping could significantly improve the metal binding strength, leading to better atomistic dispersion of metal, as well as hydrogen adsorption. The atomic and the electronic structures of metal-absorbent complexes were found to be crucial for hydrogen adsorption on metal atoms.
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ISSN
0374-4884
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PHY_Journal Papers
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