, Volume 17, Issue 1, pp 211–218 | Cite as

Investigation on specific adsorption of hydrogen on lithium-doped mesoporous silica

  • Masaru Kubo
  • Hiroshi Ushiyama
  • Atsushi Shimojima
  • Tatsuya Okubo


This paper reports the synthesis, structure, and hydrogen adsorption property of Li-doped mesoporous silica (MPS) with a 2D hexagonal structure. The Li-doping is achieved by impregnation of the cylindrical mesopores with an ethanol solution of lithium chloride followed by heat treatment. Detailed characterization by solid-state NMR, TG-MS, and FT-IR suggests that, during the heat treatment, lithium chloride reacts with surface ethoxy groups (≡Si-OEt) to form ≡SiOLi groups, while ethyl chloride is released into the gas phase. The hydrogen uptake at 77 K and 1 atm increases from 0.68 wt% for the undoped MPS to 0.81 wt% for Li-doped MPS (Li-MPS). The isosteric heat of adsorption is 4.8 kJ mol−1, which is consistent with the quantum chemistry calculation result (5.12 kJ mol−1). The specific hydrogen adsorption on Li-MPS would be explained by the frontier orbital interaction between HOMO of hydrogen molecules and LUMO of ≡SiOLi. These findings provide an important insight into the development of hydrogen storage materials with specific adsorption sites.


Hydrogen adsorption Li doping Mesoporous silica Quantum chemistry calculation 


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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  • Masaru Kubo
    • 1
  • Hiroshi Ushiyama
    • 1
  • Atsushi Shimojima
    • 1
  • Tatsuya Okubo
    • 1
  1. 1.Department of Chemical System EngineeringThe University of TokyoTokyoJapan

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