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首页> 外文期刊>Physica status solidi, B. Basic research >High hydrogen storage capacity in calcium-decorated silicene nanostructures
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High hydrogen storage capacity in calcium-decorated silicene nanostructures

机译：钙修饰的硅纳米结构中的高储氢能力

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摘要

We report our first-principle's calculations on the possibility of Ca-decorated silicene sheet and zigzag silicene nanoribbons (ZSiNRs) as hydrogen storage medium. We predict that Ca atoms prefer to disperse on the silicene or at the edges of ZSiNRs without clustering, due to the strong binding between Ca and Si atoms. By adsorbing Ca atoms on the both sides of silicene, the hydrogen storage capacity can reach to 6.17wt% (gravimetric density) with an average adsorption energy of 0.265eVH(2)(-1), which are quite optimial for reversible hydrogen adsorption and desorption at ambient conditions. The hydrogen storage capacity can be further improved to 8.43wt% with the average adsorption energy in the range of 0.182-0.269eVH(2)(-1) in the Ca-decorated ZSiNRs. The adsorption of H-2 on Ca-decorated Si nanostructures is mainly dominated by polarization and the orbital hybridizations. These findings indicate that the Ca-decorated silicene and ZSiNRs have potential application in hydrogen storage.
机译：我们报告了关于钙装饰硅片和之字形硅纳米带（ZSiNRs）作为储氢介质的可能性的第一性原理计算。我们预测，由于Ca和Si原子之间的牢固结合，Ca原子更喜欢分散在硅烯上或ZSiNRs的边缘而不会聚集。通过在硅的两面上吸附Ca原子，储氢容量可达到6.17wt％（重量密度），平均吸附能为0.265eVH（2）（-1），这对于可逆的氢吸附和在环境条件下解吸。 Ca修饰的ZSiNRs中的平均吸附能在0.182-0.269eVH（2）（-1）范围内时，储氢容量可以进一步提高到8.43wt％。 H-2在Ca修饰的Si纳米结构上的吸附主要受极化和轨道杂交的影响。这些发现表明，Ca修饰的硅酮和ZSiNRs在氢存储中具有潜在的应用。

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