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http://dx.doi.org/10.5012/bkcs.2012.33.5.1719

High Hydrogen Capacity and Reversibility of K-Decorated Silicon Materials  

Park, Min-Hee (Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST))
Ryu, Seol (Department of Chemistry, Chosun University)
Han, Young-Kyu (Division of Materials Science, Korea Basic Science Institute (KBSI))
Lee, Yoon-Sup (Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST))
Publication Information
Bulletin of the Korean Chemical Society / v.33, no.5, 2012 , pp. 1719-1721 More about this Journal
Abstract
We have investigated the $H_2$ adsorption structures and binding energies of the metal (M)-doped (M = Li, Na, K, Mg, and Al) silicon complexes, $M-Si_{19}H_{11}$ and $M-Si_{24}H_{12}$, using density functional calculations. Alkali metals are preferred as doping elements because the Mg-Si and Al-$H_2$ interactions are weak. The maximum numbers of $H_2$ 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.
Keywords
Alkali metal; Density functional calculation; Hydrogen storage; Potassium; Silicon;
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