title: New Ti-decorated B40 fullerene as a promising hydrogen storage material.
abstract: 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.
authors.affiliation: Institute of Functional Nano &Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China.
authors.forename: Huilong
authors.initials: H
authors.lastname: Dong
authors.affiliation: Institute of Functional Nano &Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China.
authors.forename: Tingjun
authors.initials: T
authors.lastname: Hou
authors.affiliation: Institute of Functional Nano &Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China.
authors.forename: Shuit-Tong
authors.initials: ST
authors.lastname: Lee
authors.affiliation: Institute of Functional Nano &Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China.
authors.forename: Youyong
authors.initials: Y
authors.lastname: Li