Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2 F Molecules for Enhanced Energy Storage.
Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2 F Molecules for Enhanced Energy Storage.
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DOI：
10.1002/cphc.201601063
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发表时间：
2017-03
期刊：
影响因子：
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通讯作者：
S. R. Naqvi;G. S. Rao;W. Luo;R. Ahuja;T. Hussain
中科院分区：
文献类型：
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作者：
S. R. Naqvi;G. S. Rao;W. Luo;R. Ahuja;T. Hussain
用第一性原理电子结构计算方法研究了OLi、ONa和Li2F等小分子功能化的六方氮化硼(h-BN)薄膜的储氢性能。我们发现，OLi和ONa在具有相当大的吸附剂间分离的h-BN薄片上有很强的吸附，这是储氢的理想条件。从头算分子动力学(MD)模拟进一步证实了OLi-BN和ONA-BN体系在400K下的结构稳定性，而Li2F分子在较高温度下在h-BN表面形成团簇。我们进行了Bader电荷研究，以探索官能化分子与h-BN片层之间的结合性质。态密度(DOS)表明，功能化的h-BN片层变成了金属，每种类型的分子都有双面覆盖。OLi-BN和ONa-BN的氢化反应表明，功能化体系在Li和Na原子周围吸附了多个H2分子，吸附能在0.20-0.28 eV之间，这是一种有效的储氢材料。
First-principles electronic structure calculations were carried out on hexagonal boron nitride (h-BN) sheets functionalized with small molecules, such as OLi, ONa, and Li2 F, to study their hydrogen (H2 ) storage properties. We found that OLi and ONa strongly adsorb on h-BN sheets with reasonably large inter-adsorbent separations, which is desirable for H2 storage. Ab initio molecular dynamics (MD) simulations further confirmed the structural stability of OLi-BN and ONa-BN systems at 400 K. On the other hand, Li2 F molecules form clusters over the surface of h-BN at higher temperatures. We performed a Bader charge investigation to explore the nature of binding between the functionalized molecules and h-BN sheets. The density of states (DOS) revealed that functionalized h-BN sheets become metallic with two-sided coverage of each type of molecules. Hydrogenation of OLi-BN and ONa-BN revealed that the functionalized systems adsorb multiple H2 molecules around the Li and Na atoms, with H2 adsorption energies ranging from 0.20 to 0.28 eV, which is desirable for an efficient H2 storage material.