Maximum capacity of the hydrogen storage in water clusters
Maximum capacity of the hydrogen storage in water clusters
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DOI：
10.1080/00319100802428510
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发表时间：
2009-02
影响因子：
1.2
通讯作者：
H. Tachikawa;T. Iyama;H. Kawabata
中科院分区：
文献类型：
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作者：
H. Tachikawa;T. Iyama;H. Kawabata
为了确定水团簇储氢能力的极限，用密度泛函理论和从头算方法研究了插入水团簇中的氢分子。三个水簇（H2O） m （m = 20,24和28）被检查为水笼，而在计算中测试了多达9个客体氢分子。在MP2/6-311G(d, p)//B3LYP/6- 311g （d, p）理论水平下，m = 20、24和28的最大储氢量分别为n = 3、6和8。为了阐明氢水合物的热行为，对（H2） n (H2O) m （n = 6和8，m = 28）进行了直接分子轨道-分子动力学计算。结果表明，氢分子从六方阵中逸出，没有向水晶格产生大的变形。在理论结果的基础上，讨论了水团簇中氢分子的电子态。
Hydrogen molecules inserted into water clusters have been investigated by means of both density functional theory and ab initio calculations in order to determine a limit to the hydrogen storage capacity of water clusters. Three water clusters, (H2O) m (m = 20, 24 and 28), were examined as the water cages, while the guest hydrogen molecules up to nine were tested in the calculations. The maximum capacities of hydrogen storage for m = 20, 24 and 28 were determined to be n = 3, 6 and 8, respectively, at the MP2/6-311G(d, p)//B3LYP/6-311G(d, p) level of theory. In order to elucidate thermal behaviour of the hydrogen hydrate, direct molecular orbital–molecular dynamics calculations were carried out for (H2) n (H2O) m (n = 6 and 8, m = 28). It was found that the hydrogen molecule escapes from the hexagonal site without large deformation to the water lattice. The electronic states of the hydrogen molecules in the water clusters were discussed on the basis of theoretical results.