High Hydrogen Capacity and Reversibility of K-Decorated Silicon Materials

Bulletin of the Korean chemical society

Min Hee Park¹  Young-Kyu Han¹  Yoon Sup Lee¹  Seol Ryu¹ 

关键词: Alkali metal;    Density functional calculation;    Hydrogen storage;    Potassium;    Silicon;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown