Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7712677 | International Journal of Hydrogen Energy | 2016 | 9 Pages |
Abstract
The binding energy(Eb) for the Ti atom to (6x6) armchair graphitic sheet and (4x7) zigzag graphitic sheet are a little smaller than the experimental cohesive energy of bulk Ti(4.85Â eV/atom). Therefore, when more Ti atoms are adsorbed on the structure, the clustering of Ti atoms perhaps appear, which will hander the further hydrogen storage. However, the Eb for the Ti atom to the zigzag and armchair substrate in the two sandwich-type structures increase to 8.27Â eV and 8.62Â eV respectively, not only are much higher than the Eb of Ti-graphene structure, but also are nearly double of the experimental cohesive energy of bulk Ti(4.85Â eV/atom). Therefore, the problem of metal aggregative to form the cluster is expected to be overcome in these two sandwich-type structures, and the materials will be stable for hydrogen storage. Moreover, The desorption temperature TD for two hydrogen molecules adsorbed benzene-Ti-graphene(BTG) structures are at the room temperature, suggesting that the hydrogen release at near-ambient temperature may be feasible.250
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Chunmei Tang, Yimin Wan, Xue Zhang, Jing Kang, Jianfei Zou, Jie Cao,