High Hydrogen Capacity and Reversibility of K-Decorated Silicon Materials

作者：Park Min Hee; Ryu Seol; Han Young Kyu^*; Lee Yoon Sup

来源：Bulletin of the Korean Chemical Society, 2012, 33(5): 1719-1721.

DOI：10.5012/bkcs.2012.33.5.1719

• Alkali metal
• Density functional calculation
• Hydrogen storage
• Potassium
• Silicon

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.

• 出版日期2012-5-20