Dong Huilong, Hou Tingjun, Lee Shuit-Tong, Li Youyong
Institute of Functional Nano &Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China.
Sci Rep. 2015 May 6;5:9952. doi: 10.1038/srep09952.
The newly found B40 is the first experimentally observed all-boron fullerene and has potential applications in hydrogen storage. Here we investigate the binding ability and hydrogen storage capacity of Ti-decorated B40 fullerene based on DFT calculations. Our results indicate that Ti shows excellent binding capability to B40 compared with other transition metals. The B40 fullerene coated by 6 Ti atoms (Ti6B40) can store up to 34 H2 molecules, corresponding to a maximum gravimetric density of 8.7 wt%. It takes 0.2-0.4 eV/H2 to add one H2 molecule, which assures reversible storage of H2 molecules under ambient conditions. The evaluated reversible storage capacity is 6.1 wt%. Our results demonstrate that the new Ti-decorated B40 fullerene is a promising hydrogen storage material with high capacity.
新发现的B40是首个通过实验观测到的全硼富勒烯，在储氢方面具有潜在应用。在此，我们基于密度泛函理论（DFT）计算研究了钛修饰的B40富勒烯的结合能力和储氢容量。我们的结果表明，与其他过渡金属相比，钛对B40显示出优异的结合能力。由6个钛原子包覆的B40富勒烯（Ti6B40）最多可存储34个H2分子，对应最大重量密度为8.7 wt%。添加一个H2分子需要0.2 - 0.4 eV/H2，这确保了H2分子在环境条件下的可逆存储。评估的可逆存储容量为6.1 wt%。我们的结果表明，新型钛修饰的B40富勒烯是一种具有高容量的有前景的储氢材料。
