-
利用密度泛函理论系统地研究了YmSi@Al12 (m=13)团簇及其贮氢性质. 结果表明, 在所研究的尺度范围内, 钇原子未在Si@Al12团簇上团聚; 每个钇原子按18电子规则吸附氢分子, 其中Y3Si@Al12团簇可以吸附16个完整氢分子, 贮氢质量分数为5.0 %, 平均吸附能处于0.3240.527 eV之间, 较为理想的吸附能说明在室温条件下吸氢和脱氢是可行的.
-
关键词:
- YmSi@Al12团簇/
- 吸附能/
- 密度泛函理论/
- 贮氢材料
The adsorption property of hydrogen molecules on YmSi@Al12 (m=13) cluster is investigated using the density functional theory. The results show that yttrium atoms do not suffer from clustering on the Si@Al12 cluster. The 18-electron rule can be used to design these systems, and Si@Al12 cluster coated with three yttrium atoms can adsorb 16 H2 molecules with a gravimetric density of up to 5.0 wt%. The calculated adsorption energy of 0.324-0.527 eV/H2 molecule is suited for reversible hydrogen storage in near-ambient conditions.[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33] -
[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33]
计量
- 文章访问数:7770
- PDF下载量:915
- 被引次数:0
下载: