期刊论文详细信息
Bulletin of the Korean chemical society | |
High Hydrogen Capacity and Reversibility of K-Decorated Silicon Materials | |
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
【 预 览 】
Files | Size | Format | View |
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RO201912010243814ZK.pdf | 467KB | download |