Spontaneous formation of one-dimensional hydrogen gas hydrate in carbon nanotubes

Wenhui Zhao, Lu Wang, Jaeil Bai, Joseph S. Francisco, Xiao Cheng Zeng

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

We present molecular dynamics simulation evidence of spontaneous formation of quasi-one-dimensional (Q1D) hydrogen gas hydrates within single-walled carbon nanotubes (SW-CNTs) of nanometer-sized diameter (1-1.3 nm) near ambient temperature. Contrary to conventional 3D gas hydrates in which the guest molecules are typically contained in individual and isolated cages in the host lattice, the guest H2 molecules in the Q1D gas hydrates are contained within a 1D nanochannel in which the H2 molecules form a molecule wire. In particular, we show that in the (15,0) zigzag SW-CNT, the hexagonal H2 hydrate tends to form, with one H2 molecule per hexagonal prism, while in the (16,0) zigzag SW-CNT, the heptagonal H2 hydrate tends to form, with one H2 molecule per heptagonal prism. In contrast, in the (17,0) zigzag SW-CNT, the octagonal H2 hydrate can form, with either one H2 or two H2 molecules per pentagonal prism (single or double occupancy). Interestingly, in the hexagonal or heptagonal ice nanotube, the H2 wire is solid-like as the axial diffusion constant is very low (<5 × 10-10 cm2/s), whereas in the octagonal ice nanotube, the H2 wire is liquid-like as its axial diffusion constant is comparable to 10-5 cm2/s.

Original languageEnglish (US)
Pages (from-to)10661-10668
Number of pages8
JournalJournal of the American Chemical Society
Volume136
Issue number30
DOIs
StatePublished - Jul 30 2014

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Gas hydrates
Carbon Nanotubes
Hydrogen
Carbon nanotubes
Gases
Nanotubes
Single-walled carbon nanotubes (SWCN)
Molecules
Ice
Prisms
Hydrates
Wire
Molecular Dynamics Simulation
Temperature
Molecular dynamics
Computer simulation
Liquids

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Spontaneous formation of one-dimensional hydrogen gas hydrate in carbon nanotubes. / Zhao, Wenhui; Wang, Lu; Bai, Jaeil; Francisco, Joseph S.; Zeng, Xiao Cheng.

In: Journal of the American Chemical Society, Vol. 136, No. 30, 30.07.2014, p. 10661-10668.

Research output: Contribution to journalArticle

Zhao, Wenhui ; Wang, Lu ; Bai, Jaeil ; Francisco, Joseph S. ; Zeng, Xiao Cheng. / Spontaneous formation of one-dimensional hydrogen gas hydrate in carbon nanotubes. In: Journal of the American Chemical Society. 2014 ; Vol. 136, No. 30. pp. 10661-10668.
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