The high-capacity hydrogen storage of B6Ca2 and B8Ca2 inverse sandwiches
The high-capacity hydrogen storage of B6Ca2 and B8Ca2 inverse sandwiches
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B6Ca2和B8Ca2反三明治的高容量储氢
DOI：
10.1016/j.ijhydene.2021.04.206
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发表时间：
2021-05
影响因子：
7.2
通讯作者：
H. J. Zhai
中科院分区：
文献类型：
--
作者：
Y. J. Wang;G. L. Wang;M. M. Guo;C. Q. Miao;H. P. Chen;H. J. Zhai
The B6Ca2and B8Ca2clusters adopt interesting inverse sandwich architectures, featuring a prolate B6(or perfect B8) ring jammed with two capping Ca atoms. Both clusters show the high thermodynamic stability due to the double (σ and π) electronic delocalization. In present paper, we computationally studied the hydrogen storage of them. The results suggest that each Ca site in B6Ca2and B8Ca2clusters could store up six H2, yielding a gravimetric density of 14.2 wt% for B6Ca2and 12.6 wt% for B8Ca2. The average adsorption energy for H2-adsorbed B6Ca2and B8Ca2complexes is within the scope of 0.12–0.15 eV per H2atwB97XD level, hinting that two clusters could reversibly store and release hydrogen, which is positively confirmed by the Born-Oppenheimer molecular dynamics simulations. Both B6Ca2and B8Ca2nanoclusters are feasible hydrogen storage media under the ambient condition.
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影响因子：
7.2
作者：
Lin Si;Chunmei Tang
通讯作者：
Lin Si;Chunmei Tang
影响因子：
15
作者：
Qiang Sun;P. Jena;Qian Wang;M. Márquez
通讯作者：
Qiang Sun;P. Jena;Qian Wang;M. Márquez
影响因子：
7.2
作者：
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通讯作者：
Jiguang Du;Xiyuan Sun;G. Jiang;Chuan-Yu Zhang
影响因子：
3.7
作者：
S. Bhattacharya;C. Majumder;G. P. Das
通讯作者：
S. Bhattacharya;C. Majumder;G. P. Das
影响因子：
4.3
作者：
Hermann, Andreas;Ashcroft, N. W.;Hoffmann, Roald
通讯作者：
Hoffmann, Roald