Display options
Cite
Mpourmpakis G, Froudakis GE, Lithoxoos GP, et al. Effect of curvature and chirality for hydrogen storage in single-walled carbon nanotubes: a combined ab initio and Monte Carlo investigation. J Chem Phys. 2007;126(14):144704doi: 10.1063/1.2717170.
Mpourmpakis, G., Froudakis, G. E., Lithoxoos, G. P., & Samios, J. (2007). Effect of curvature and chirality for hydrogen storage in single-walled carbon nanotubes: a combined ab initio and Monte Carlo investigation. The Journal of chemical physics, 126(14), 144704. https://doi.org/10.1063/1.2717170
Mpourmpakis, Giannis, et al. "Effect of curvature and chirality for hydrogen storage in single-walled carbon nanotubes: a combined ab initio and Monte Carlo investigation." The Journal of chemical physics vol. 126,14 (2007): 144704. doi: https://doi.org/10.1063/1.2717170
Mpourmpakis G, Froudakis GE, Lithoxoos GP, Samios J. Effect of curvature and chirality for hydrogen storage in single-walled carbon nanotubes: a combined ab initio and Monte Carlo investigation. J Chem Phys. 2007 Apr 14;126(14):144704. doi: 10.1063/1.2717170. PMID: 17444729.
Copy Download .nbib Format: NLM
Share it on

J Chem Phys. 2007 Apr 14;126(14):144704. doi: 10.1063/1.2717170.

Effect of curvature and chirality for hydrogen storage in single-walled carbon nanotubes: a combined ab initio and Monte Carlo investigation.

The Journal of chemical physics

Giannis Mpourmpakis, George E Froudakis, George P Lithoxoos, Jannis Samios

Affiliations

  1. Department of Chemistry, University of Crete, P.O. Box 1470, Heraklion, 71409 Crete, Greece.

PMID: 17444729 DOI: 10.1063/1.2717170

Abstract

Combined ab initio and grand canonical Monte Carlo simulations have been performed to investigate the dependence of hydrogen storage in single-walled carbon nanotubes (SWCNTs) on both tube curvature and chirality. The ab initio calculations at the density functional level of theory can provide useful information about the nature of hydrogen adsorption in SWCNT selected sites and the binding under different curvatures and chiralities of the tube walls. Further to this, the grand canonical Monte Carlo atomistic simulation technique can model large-scale nanotube systems with different curvature and chiralities and reproduce their storage capacity by calculating the weight percentage of the adsorbed material (gravimetric density) under thermodynamic conditions of interest. The author's results have shown that with both computational techniques, the nanotube's curvature plays an important role in the storage process while the chirality of the tube plays none.

Publication Types