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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 vacancy defects in graphene on metal anchoring and hydrogen adsorption

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Title
Effect of vacancy defects in graphene on metal anchoring and hydrogen adsorption
Author
Kim, GyubongJhi, Seung-HoonLim, SeokhoPark, Noejung
Keywords
Alkaline-earth metals; Binding properties; First-principles calculations; Graphene; Graphenes; Hydrogen adsorptions; Hydrogen molecules; Hydrogen uptake capacities; Metal atoms; Vacancy complexes; Vacancy defects
Issue Date
2009-04
Publisher
AMER INST PHYSICS
Citation
APPLIED PHYSICS LETTERS, v.94, no.17, pp. -
Abstract
The dispersion of transition and alkaline-earth metals on defective graphenes is studied using first-principles calculations. The effect of vacancy defects on binding properties of metal atoms to the graphene and with hydrogen molecules is particularly investigated. It is shown that vacancy defects enhance efficiently the metal binding energy and thus its dispersion, particularly for alkaline-earth metals. Mg on vacancy defects shows a substantial increase in its binding energy and hydrogen uptake capacity. Among metals considered, Ca-vacancy complexes are found to exhibit the most favorable hydrogen adsorption characteristics in terms of the binding energy and the capacity.
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DOI
10.1063/1.3126450
ISSN
0003-6951
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PHY_Journal Papers
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