Hydrogen pairing on graphene

Tanglaw Roman, Wilson Agerico Diño, Hiroshi Nakanishi, Hideaki Kasai, Tsuyoshi Sugimoto, Kyouichi Tange

Research output: Contribution to journalLetterpeer-review

52 Citations (Scopus)

Abstract

Achieving high hydrogen uptake values in graphite has always been a topic of much interest, founded on the question of how hydrogen atoms end up as they get trapped on a carbon surface. The foundations on this subject have long been established – isolated hydrogen atoms impinging on the graphite surface end up at single-coordination top sites, and given appropriate time to relax reaches a very stable chemisorbed state associated with carbon atoms pulled out of the initial planar geometry [1–4]. Stable hydrogen molecule adsorption on graphene [5] in a related matter involves dissociation as a prerequisite, and the pairs on the graphite surface end up with the hydrogen atoms at slightly off-top positions, brought about by the relatively close H– H atomic separation. Breaking up the incoming molecules requires a large amount of energy, but reconstruction of the substrate reduces the barrier to reaching stable adsorbed states. The case with atoms attaching to opposite corners of a graphite hexagon was found to be the most stable configuration for an adsorbed pair, and from the constructed potential energy surface was additionally found to be the most accessible.
Original languageEnglish
Pages (from-to)218-220
Number of pages3
JournalCarbon
Volume45
Issue number1
DOIs
Publication statusPublished - Jan 2007
Externally publishedYes

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