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Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

机译：锂，钠和钙装饰的和有缺陷的硼苯中的氢存储：第一个原理研究

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Recently synthesized two-dimensional (2D) borophene possesses unique structural, mechanical, electrical and optical properties. Herein, we present a comprehensive study of H _(2) storage in alkali metal decorated and defect containing 2D borophene using density functional theory calculations. While the adsorption of H _(2) over pristine borophene was found to be weak with a binding energy of ?0.045 eV per H _(2) , metal decoration and point defects enhanced the adsorption strength significantly. Interestingly, the magnitudes of binding energy for a single H _(2) molecule over Li, Na and Ca decorated borophene were found to increase up to ?0.36, ?0.34, and ?0.12 eV per H _(2) , respectively. On the other hand, while the binding energy of one H _(2) molecule over the borophene substrate containing a single vacancy (SV) was only ?0.063 eV per H _(2) , similar to that of phosphorene, the binding energy increased to an enormous ?0.69 eV per H _(2) over borophene containing a double vacancy (DV). To gain further insight into the H _(2) adsorption process and identify sources of charge transfer, differential charge densities and projected density of states were calculated. Significant charge accumulation and depletion caused strong polarization of the H _(2) molecules. Finally, Na, Li and Ca decorated borophene yielded the gravimetric densities 9.0%, 6.8%, and 7.6%, respectively. The gravimetric density of the borophene containing a DV was found to be the highest, a staggering 9.2%, owing to increased interactions between DV borophene and the H _(2) molecules. These results suggest that borophene can be an effective substrate for H _(2) storage by carefully engineering it with metal decoration and point defects.
机译：最近合成的二维（2D）硼苯具有独特的结构，机械，电和光学特性。在本文中，我们使用密度泛函理论计算对H _（2）在碱金属装饰中的存储以及包含2D硼苯的缺陷进行了全面的研究。虽然发现H _（2）在原始硼烷上的吸附较弱，结合能为每H _（2）0.045 eV，但金属装饰和点缺陷显着提高了吸附强度。有趣的是，发现单个H _（2）分子在装饰有Li，Na和Ca的硼苯上的结合能的大小分别增加到每个H _（2）高达0.36 eV，0.34 eV和0.12 eV。另一方面，尽管一个H _（2）分子在含有单个空位（SV）的硼苯底物上的结合能仅为？0.063 eV / H _（2），但与磷烯类似，结合能却增加了在含有双空位（DV）的硼苯上，每H _（2）的最大？0.69 eV。为了进一步了解H_（2）吸附过程并确定电荷转移的来源，计算了差分电荷密度和预计的状态密度。大量的电荷积累和耗尽导致H _（2）分子强烈极化。最后，Na，Li和Ca修饰的硼苯的重量密度分别为9.0％，6.8％和7.6％。发现由于DV硼烯与H_（2）分子之间相互作用的增加，含有DV的硼烯的重量密度最高，达到9.2％的惊人水平。这些结果表明，通过精心设计带有金属装饰和点缺陷的硼烯可以将其作为H_（2）存储的有效基质。

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