Ti-decorated B-38 fullerene: A high capacity hydrogen storage material

摘要

In the present study we investigate the stabilities, electronic properties and the hydrogen storage capacity of Ti-decorated B-38 fullerene. All calculations have been performed by using first-principles calculations based on density functional theory. Our results show Ti atoms can be attached on top of the center of hexagonal holes of B-38 fullerene with large binding energy (5.67 eV). Each Ti atom can bind up to six hydrogen molecules with an average adsorption energy of 0.22 eV/H-2, While the B-38 fullerene coated with 4 Ti atoms (4Ti/B-38) can store 24 H-2 molecules, the gravimetric density reaches up to 7.44 wt% with an average adsorption energy of 0.23 eV/H-2. Based on these results we infer that Ti-decorated B-38 fullerene is a potential material for hydrogen storage with high, capacity and might motivate active experimental efforts in designing hydrogen storage media. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.