Bai Hui, Bai Bing, Zhang Lin, Huang Wei, Mu Yue-Wen, Zhai Hua-Jin, Li Si-Dian
Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China.
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, Shanxi, China.
Sci Rep. 2016 Oct 18;6:35518. doi: 10.1038/srep35518.
The recent discovery of borospherene B marks the onset of a new kind of boron-based nanostructures akin to the C buckyball, offering opportunities to explore materials applications of nanoboron. Here we report on the feasibility of Li-decorated B for hydrogen storage using the DFT calculations. The B cluster has an overall shape of cube-like cage with six hexagonal and heptagonal holes and eight close-packing B triangles. Our computational data show that Li&B(1-3) complexes bound up to three H molecules per Li site with an adsorption energy (AE) of 0.11-0.25 eV/H, ideal for reversible hydrogen storage and release. The bonding features charge transfer from Li to B. The first 18 H in Li&B(3) possess an AE of 0.11-0.18 eV, corresponding to a gravimetric density of 7.1 wt%. The eight triangular B corners are shown as well to be good sites for Li-decoration and H adsorption. In a desirable case of Li&B-42 H(8), a total of 42 H molecules are adsorbed with an AE of 0.32 eV/H for the first 14 H and 0.12 eV/H for the third 14 H. A maximum gravimetric density of 13.8 wt% is achieved in 8. The Li-B-nH system differs markedly from the previous Li-C-nH and Ti-B-nH complexes.
硼球烯B的近期发现标志着一种类似于C巴基球的新型硼基纳米结构的出现，为探索纳米硼的材料应用提供了机会。在此，我们使用密度泛函理论计算报告了锂修饰的B用于储氢的可行性。B簇具有类似立方体笼的整体形状，有六个六边形和七边形孔以及八个密堆积的B三角形。我们的计算数据表明，Li&B(1-3)络合物每个Li位点最多可结合三个H分子，吸附能（AE）为0.11-0.25 eV/H，非常适合可逆储氢和释氢。键合特征是电荷从Li转移到B。Li&B(3)中的前18个H的AE为0.11-0.18 eV，对应于7.1 wt%的重量密度。八个三角形B角也显示为锂修饰和H吸附的良好位点。在理想的Li&B-42 H(8)情况下，总共吸附42个H分子，前14个H的AE为0.32 eV/H，第三个14个H的AE为0.12 eV/H。在8中实现了13.8 wt%的最大重量密度。Li-B-nH系统与先前的Li-C-nH和Ti-B-nH络合物明显不同。
