Jump to main content
Jump to site search

Issue 6, 2011
Previous Article Next Article

Titanium-capped carbon chains as promising new hydrogen storage media

Author affiliations

Abstract

The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming stable TiCn complexes. We demonstrate that the number of adsorbed H2 molecules on Ti through Kubas interactions depends upon the chain types. For polyyne (n even) or cumulene (n odd) structures, each Ti atom can hold up to five or six H2 molecules, respectively. Furthermore, the TiC5 chain effectively terminated on a C20 fullerene can store hydrogen with an optimal binding energy of 0.52 eV per H2 molecule. Our results reveal a possible way to explore high-capacity hydrogen storage materials in truly one-dimensional carbon structures.

Graphical abstract: Titanium-capped carbon chains as promising new hydrogen storage media

Back to tab navigation

Publication details

The article was received on 07 Sep 2010, accepted on 12 Nov 2010 and first published on 07 Dec 2010


Article type: Paper
DOI: 10.1039/C0CP01745K
Citation: Phys. Chem. Chem. Phys., 2011,13, 2323-2327
  •   Request permissions

    Titanium-capped carbon chains as promising new hydrogen storage media

    C. Liu, H. An and Z. Zeng, Phys. Chem. Chem. Phys., 2011, 13, 2323
    DOI: 10.1039/C0CP01745K

Search articles by author

Spotlight

Advertisements