Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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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))
  • Received : 2011.11.15
  • Accepted : 2012.02.23
  • Published : 2012.05.20
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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.

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References

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