High Hydrogen Capacity and Reversibility of K-Decorated Silicon Materials

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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-Si19H11 and M-Si24H12, 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.
Publisher
KOREAN CHEMICAL SOC
Issue Date
2012-05
Language
English
Article Type
Article
Keywords

WALLED CARBON NANOTUBES; AB-INITIO CALCULATIONS; STORAGE; ENHANCEMENT; SIMULATIONS; ENERGETICS; STABILITY; FULLERENE; ARMCHAIR

Citation

BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.33, no.5, pp.1719 - 1721

ISSN
0253-2964
DOI
10.5012/bkcs.2012.33.5.1719
URI
http://hdl.handle.net/10203/103714
Appears in Collection
CH-Journal Papers(저널논문)
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