文章基本信息

标题：New Ti-decorated B40 fullerene as a promising hydrogen storage material
本地全文：下载
作者：Huilong Dong ; Tingjun Hou ; Shuit-Tong Lee 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2015
卷号：5
期号：1
DOI：10.1038/srep09952
语种：English
出版社：Springer Nature
摘要：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.