Hydrogen storage of dual-Ti-doped single-walled carbon nanotubes
| Autor: | Wei Quan Tian, Hong Wei Wei, Ling Yang, Li Li Yu, Wei Qi Li, Xin Zhou |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Hydrogen Renewable Energy Sustainability and the Environment Doping Energy Engineering and Power Technology chemistry.chemical_element 02 engineering and technology Carbon nanotube 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences law.invention Hydrogen storage Fuel Technology Adsorption Chemical engineering Physisorption chemistry law Atom Molecule 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy. 44:2960-2975 |
| ISSN: | 0360-3199 |
| Popis: | 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 H2 molecules through Kubas interaction at the Ti2 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 H2 molecules can be adsorbed on both sides of the dual-Ti decorated SWCNT with ideal adsorption energy of 0.198 eV/H2, and the physisorption H2 on the inside Ti atom has desirable adsorption energy of 0.107 eV/H2, ideal for efficient reversible storage of hydrogen. The synergistic effect of Ti atoms with different doping patterns enhances the hydrogen adsorption capacity 4.5H2s/Ti of the Ti-doped SWCNT (VIII), and this awaits experimental trial. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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