Aluminum-silicon hydride clusters for prospective hydrogen storage
Aluminum-silicon hydride clusters for prospective hydrogen storage
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用于未来储氢的铝硅氢化物团簇
DOI：
10.1016/j.ijhydene.2019.08.109
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发表时间：
2019-10
期刊：
影响因子：
--
通讯作者：
Hongshan Chen
中科院分区：
文献类型：
--
作者：
Li Ma;Tao Zhou;Jinyun Li;Hongshan Chen
The structures and bonding properties of Al4Si2H2n(n = 0–10) clusters are systematically studied by using the evolutionary algorithm combined with ab initio computations. While the H atoms are bond on the terminal sites of the clusters at low H contents, the Al atoms are combined together by double H-bridges and the Al/Si atoms are tetrahedrally coordinated at high H contents. The Al4Si2H2nclusters break into a few fragments for n = 9,10. Analysis on the bonding natures shows that the Al–H bonds are strongly polarized and the Si atoms balance the charge states of the Al/H atoms according to the hydrogen concentrations. The hydrogen storage capacity in Al4Si2H16cluster reaches 8.9 wt%, and the estimated strength of the hydrogen bonding is about −0.55 eV per H2, which falls in the ideal window for reversible hydrogen storage at ambient temperatures. The high hydrogen capacity and moderate bonding strength suggest that Al–Si hydrides can be promising candidates for hydrogen storage.
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DOI：
10.1063/1.4754506
发表时间：
2012-10
期刊：
The Journal of chemical physics
影响因子：
--
作者：
B. Kiran;A. Kandalam;Jing Xu;Y. Ding;M. Sierka;K. Bowen;H. Schnöckel
通讯作者：
B. Kiran;A. Kandalam;Jing Xu;Y. Ding;M. Sierka;K. Bowen;H. Schnöckel
影响因子：
2.9
作者：
H. Kawamura;Vijay Kumar;Qiang Sun;Y. Kawazoe
通讯作者：
H. Kawamura;Vijay Kumar;Qiang Sun;Y. Kawazoe
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.1063/1.2166633
发表时间：
2006-02
期刊：
The Journal of chemical physics
影响因子：
--
作者：
Li-feng Cui;Xi Li;Lai‐Sheng Wang
通讯作者：
Li-feng Cui;Xi Li;Lai‐Sheng Wang
影响因子：
7.2
作者：
P. Moriarty;D. Honnery
通讯作者：
P. Moriarty;D. Honnery