Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7713863 | International Journal of Hydrogen Energy | 2015 | 9 Pages |
Abstract
Hydrogen storage with Ti decorated nano-materials is attributed to the d levels of Ti with unsaturated bonding, whose configuration significantly affects the system's stability and activity. Using first-principles calculations, we have investigated hydrogen adsorption and desorption on the Ti decorated defective graphene under various strains (from 0% to 15%), in which Ti atoms' dispersing are energetically stable. According to the phase diagram, we showed that hydrogen uptake can be modulated as a function of chemical potential and strain, since the strain modifies the configuration of d levels, and consequently affects the binding between H2 and Ti atom. Remarkably, Ti decorated defective graphene under 15% strain could be considered as an ideal media of hydrogen storage, in which the desorption temperature of H2 is expected to be â¼300Â K at 0.5Â atm. The control of strain is found to be dominant to the H2 uptake, besides the temperature and pressure.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Ji-Hai Liao, Yu-Jun Zhao, Xiao-Bao Yang,