Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics

Kimichi Suzuki, Masanori Tachikawa, Hiroshi Ogawa, Somlak Ittisanronnachai, Hirotomo Nishihara, Takashi Kyotani, Umpei Nagashima

    Research output: Contribution to journalArticlepeer-review

    4 Citations (Scopus)

    Abstract

    To analyze the proton/deuteron (H/D) isotope effect on the stable adsorption sites on zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics simulations including thermal and nuclear quantum effects with the semi-empirical PM3 potential at 300 K. Here, for the adsorption sites of additional proton (H*) and deuteron (D*), we chose different five carbon atoms labeled as α-, β1-, β2-, γ-, and δ-carbons from edge to bottom for inside of buckybowl (C36H12 and C36D12). The stable adsorption sites of D* are observed on all carbon atoms, while those of H* are not observed on δ-carbon atom, but only on α-, β1-, β2-, and γ-carbon atoms. This result is explained by the fact that H* can easily go over the barrier height for hydrogen transferring from δ- to β2-carbons at 300 K, since the zero-point energy of H* is greater than that of D*.

    Original languageEnglish
    Pages (from-to)1039-1042
    Number of pages4
    JournalTheoretical Chemistry Accounts
    Volume130
    Issue number4-6
    DOIs
    Publication statusPublished - 2011 Dec

    Keywords

    • Carbon material
    • Isotope effect
    • Nuclear quantum effect

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

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