Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics

Kimichi Suzuki, Megumi Kayanuma, Masanori Tachikawa, Hiroshi Ogawa, Hirotomo Nishihara, Takashi Kyotani, Umpei Nagashima

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

To settle the hydrogen adsorption sites on buckybowl C36H 12, which is picked up from zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics (PIMD) simulation including thermal and nuclear quantum fluctuations under semi-empirical PM3 method. In the static PM3 calculation and classical simulation the five stable adsorption sites of hydrogen atom are optimized inside a buckybowl C36H12, which are labeled as α-, β1-, β2-, γ-, and δ-carbons from edge to innermost carbon. In PIMD simulation, meanwhile, stable adsorption site is not appeared on δ-carbon, but on only α-, β1-, β2-, and γ-carbons. This result is due to the fact that the adsorbed hydrogen atom can easily go over the barrier for hydrogen transferring from δ- to β1- carbons by thermal and nuclear quantum fluctuations. The thermal and nuclear quantum effects are key role to settle the hydrogen adsorption sites on carbon materials.

Original languageEnglish
Pages (from-to)S868-S871
JournalJournal of Alloys and Compounds
Volume509
Issue numberSUPPL. 2
DOIs
Publication statusPublished - 2011 Sep 1

Keywords

  • Carbon material
  • Nuclear quantum effect
  • Zeolite-templated carbon

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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