H2 Dissociative Adsorption at the Zigzag Edges of Graphite

Based on the density functional theory, we investigate and discuss how hydrogen behaves at the edges of graphite sheets/layers, in particular the zigzag edge. Our calculation results show that the zigzag edge is very reactive. It is possible to dissociatively adsorb H2 on these surfaces without any...

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Bibliographic Details
Published inE-journal of surface science and nanotechnology Vol. 2; pp. 77 - 80
Main Authors Diño, Wilson Agerico, Nakanishi, Hiroshi, Kasai, Hideaki, Sugimoto, Tsuyoshi, Kondo, Takuya
Format Journal Article
LanguageEnglish
Published Tokyo The Japan Society of Vacuum and Surface Science 2004
Japan Science and Technology Agency
Subjects
Carbon
Chemisorption
Density functional calculations
Hydrogen
Molecule-solid reactions
Nano-films, stacks, and other nano materials
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Summary:Based on the density functional theory, we investigate and discuss how hydrogen behaves at the edges of graphite sheets/layers, in particular the zigzag edge. Our calculation results show that the zigzag edge is very reactive. It is possible to dissociatively adsorb H2 on these surfaces without any activation barrier hindering the reaction. To be able to use carbon nanomaterials as a means to store hydrogen, one of the crucial factors necessary would be the ability to dissociate hydrogen first, and then (somehow) induce them to stick to the carbons on each sheets. The results we present here suggest the possible utility of the zigzag edge as a reaction channel to carry out the aforementioned process. [DOI: 10.1380/ejssnt.2004.77]
ISSN:1348-0391
1348-0391
DOI:10.1380/ejssnt.2004.77