Stable calcium adsorbates on carbon nanostructures : Applications for high-capacity hydrogen storage
Stable calcium adsorbates on carbon nanostructures : Applications for high-capacity hydrogen storage
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DOI：
10.1103/physrevb.79.075431
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发表时间：
2009-02
影响因子：
3.7
通讯作者：
Xiaobao Yang;Ruiqin Q. Zhang;J. Ni
中科院分区：
文献类型：
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作者：
Xiaobao Yang;Ruiqin Q. Zhang;J. Ni
利用第一性原理计算研究了钙吸附在碳纳米管和缺陷石墨烯上的稳定性。对于超窄碳纳米管，我们发现手性对吸附的影响比直径更重要。吸附在（5，0）管上的钙原子的结合能比吸附在（3，3）管上的钙原子的结合能高约1.4eV。我们还发现石墨烯八角形缺陷上的钙原子也是稳定的。钙吸附物在窄管和缺陷石墨烯上的结合能较高，说明钙单分子层应该是稳定的，没有团簇.结果表明，每个钙原子可吸附4 ~ 5个，储氢量可达.
We have investigated the stability of calcium adsorbates on carbon nanotubes and defective graphene using first-principles calculations. For ultranarrow carbon nanotubes, we find that the effect of chirality is more important to the adsorption as compared to the diameter. The binding energy for a calcium atom absorbed on the (5,0) tube is about 1.4 eV higher than that on the (3,3) tube. We also find that calcium atoms on the octagon defect of graphene are also stable. The binding energies of calcium adsorbates on narrow tubesand defective graphene are high, which indicates that the calcium monolayer should be stable without clustering. The results show that every calcium atom can uptake four to fiveand the hydrogen storage can reach.