Hydrogen storage of dual-Ti-doped single-walled carbon nanotubes.
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| Title: | Hydrogen storage of dual-Ti-doped single-walled carbon nanotubes. |
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| Authors: | Yang, Ling1 yangling@hit.edu.cn, Yu, Li Li2, Wei, Hong Wei1, Li, Wei Qi3, Zhou, Xin1, Tian, Wei Quan1,4 tianwq@cqu.edu.cn |
| Source: | International Journal of Hydrogen Energy. Jan2019, Vol. 44 Issue 5, p2960-2975. 16p. |
| Subjects: | Hydrogen storage, Single walled carbon nanotubes, Hydrogen, Hydrogen absorption & adsorption, Doping agents (Chemistry) |
| Abstract: | Abstract The hydrogen adsorption capacity of dual-Ti-doped (7, 7) single-walled carbon nanotube (Ti-SWCNTs) has been studied by the first principles calculations. Ti atoms show different characters at different locations due to local doping environment and patterns. The dual-Ti-doped SWCNTs can stably adsorb up to six H 2 molecules through Kubas interaction at the Ti 2 active center. The intrinsic curvature and the different doping pattern of Ti-SWCNTs induce charge discrepancy between these two Ti atoms, and result in different hydrogen adsorption capacity. Particularly, eight H 2 molecules can be adsorbed on both sides of the dual-Ti decorated SWCNT with ideal adsorption energy of 0.198 eV/H 2 , and the physisorption H 2 on the inside Ti atom has desirable adsorption energy of 0.107 eV/H 2 , ideal for efficient reversible storage of hydrogen. The synergistic effect of Ti atoms with different doping patterns enhances the hydrogen adsorption capacity 4.5H 2 s/Ti of the Ti-doped SWCNT (VIII), and this awaits experimental trial. Graphical abstract Image 1 Highlights • H 2 adsorption capacity of typical dual-Ti-doped SWCNTs was studied using DFT methods. • Ti-SWCNTs have ideal adsorption energy for efficient reversible H 2 storage. • Synergistic effect of different doping Ti atoms makes the H 2 adsorption to 4.5H 2 s/Ti. • Ti atom with different doping pattern has different H 2 adsorption capacity. • Ti 2 insertion makes Ti-SWCNT adsorbing eight H 2 s from the tube's inside and outside. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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