题目：

New Ti-decorated B₄₀ fullerene as a promising hydrogen storage material

作者：

Huilong Dong, Tingjun Hou, Shuit-Tong Lee & Youyong Li

单位：

Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China.

摘要：

The newly found B₄₀ is the frst 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.

影响因子：

5.078

分区情况：

2区

链接：

http://www.nature.com/srep/2015/150506/srep09952/full/srep09952.html