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

作者：Kim Gyubong; Park Noejung; Jhi Seung Hoon^*

来源：Journal of Physics and Chemistry of Solids, 2008, 69(5-6): 1185-1187.

DOI：10.1016/j.jpcs.2007.10.058

• fullerenes
• nanostructures
• ab initio calculations
• surface properties

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.

• 出版日期2008-6