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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 5
BKCSDE 33(5)
May 20, 2012 

High Hydrogen Capacity and Reversibility of K-Decorated Silicon Materials
Min Hee Park, Seol Ryu, Young-Kyu Han,* Yoon Sup Lee*
Alkali metal, Density functional calculation, Hydrogen storage, Potassium, Silicon
We have investigated the H2 adsorption structures and binding energies of the metal (M)-doped (M = Li, Na, K, Mg, and Al) silicon complexes, M-Si19H11 and M-Si24H12, using density functional calculations. Alkali metals are preferred as doping elements because the Mg-Si and Al-H2 interactions are weak. The maximum numbers of H2 molecules that can be adsorbed are four and five for M=Li and K, respectively. We propose that the K-decorated silicon material might be an effective hydrogen storage material with high hydrogen capacity and high reversibility.
1719 - 1721
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