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Enhanced hydrogen adsorption in boron substituted carbon nanospaces

J. Chem. Phys. 131, 164702 (2009); doi:10.1063/1.3251788

Published 23 October 2009

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L. Firlej,1,2 Sz. Roszak,3 B. Kuchta,2,4 P. Pfeifer,2 and Carlos Wexler2
1LCVN, University of Montpellier 2, 34095 Montpellier, France
2Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA
3Institut of Physical and Theoretical Chemistry, Wroclaw University of Technology, 50370 Wroclaw, Poland
4Labortoire Chimie Provence, University of Aix-Marseille 1, 13397 Marseille, France
Activated carbons are one of promising groups of materials for reversible storage of hydrogen by physisorption. However, the heat of hydrogen adsorption in such materials is relatively low, in the range of about 4–8 kJ/mol, which limits the total amount of hydrogen adsorbed at P=100  bar to ~2  wt % at room temperature and ~8  wt % at 77 K. To improve the sorption characteristics the adsorbing surfaces must be modified either by substitution of some atoms in the all-carbon skeleton by other elements, or by doping/intercalation with other species. In this letter we present ab initio calculations and Monte Carlo simulations showing that substitution of 5%–10% of atoms in a nanoporous carbon by boron atoms results in significant increases in the adsorption energy (up to 10–13.5 kJ/mol) and storage capacity (~5  wt % at 298 K, 100 bar) with a 97% delivery rate. ©2009 American Institute of Physics
History: Received 14 July 2009; accepted 30 September 2009; published 23 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164702/1

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KEYWORDS and PACS

Keywords
PACS
  • 68.43.Mn
    Adsorption kinetics
  • 68.43.Bc
    Ab initio calculations of adsorbate structure and reactions
  • 61.72.up
    Doping and impurity implantation in other materials
  • 61.48.De
    Structure of carbon nanotubes, boron nanotubes and closely related graphite-like systems
  • 84.60.-h
    Direct energy conversion and energy storage
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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