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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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Dispersion of transition metal atoms in fragmented graphitic shells and hydrogen adsorption therein

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Title
Dispersion of transition metal atoms in fragmented graphitic shells and hydrogen adsorption therein
Author
Kim, GyubongPark, NoejungJhi, Seung-Hoon
Keywords
A. Fullerenes; A. Nanostructures; C. Ab initio calculations; D. Surface properties
Issue Date
2008-05
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Citation
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v.69, no.5-6, pp.1185 - 1187
Abstract
We carried out first-principles calculations to study various metal-dispersed graphitic fragments for application to hydrogen storages. Metal-graphitic fragments binding strength and hydrogen-metal binding characteristics were particularly investigated. It was found that structural imperfections and chemical modifications can lead to an enhancement of metal-graphitic fragment binding energy, which is critical to avoid metal aggregation that deteriorates hydrogen uptake. Hydrogen binding characteristics of metal-dispersed graphitic fragments are discussed in terms of atomic and electronic structures.
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DOI
10.1016/j.jpcs.2007.10.058
ISSN
0022-3697
Appears in Collections:
PHY_Journal Papers
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