Dispersion of transition metal atoms in fragmented graphitic shells and hydrogen adsorption therein
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- Dispersion of transition metal atoms in fragmented graphitic shells and hydrogen adsorption therein
- Kim, Gyubong; Park, Noejung; Jhi, Seung-Hoon
- A. Fullerenes; A. Nanostructures; C. Ab initio calculations; D. Surface properties
- Issue Date
- PERGAMON-ELSEVIER SCIENCE LTD
- JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v.69, no.5-6, pp.1185 - 1187
- 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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