Adsorption and diffusion of atomic hydrogen on a curved surface of microporous carbon: A theoretical study

Megumi Kayanuma, Umpei Nagashima, Hirotomo Nishihara, Takashi Kyotani, Hiroshi Ogawa

    Research output: Contribution to journalArticlepeer-review

    34 Citations (Scopus)

    Abstract

    The interaction between atomic hydrogen and microporous carbon is investigated by density functional theory (DFT) calculations. To reveal how the nanographene structures affect the atomic hydrogen uptake, which is caused by hydrogen spillover, chemisorption energies of a hydrogen atom on four graphene-like fragments are compared: a condensed hexagonal plane, two buckybowls, and a heptagon-containing curved structure. It is shown that hydrogen atoms adsorb strongly at the edge sites and on convex surfaces. Two hydrogen diffusion paths on the carbon surface are examined: hydrogen migration along the C-C bond and hydrogen desorption. The results suggest that a probable path depends on the nanographene structure.

    Original languageEnglish
    Pages (from-to)251-255
    Number of pages5
    JournalChemical Physics Letters
    Volume495
    Issue number4-6
    DOIs
    Publication statusPublished - 2010 Aug 10

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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