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 journalArticle

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

Fingerprint Dive into the research topics of 'Adsorption and diffusion of atomic hydrogen on a curved surface of microporous carbon: A theoretical study'. Together they form a unique fingerprint.

  • Cite this