Study on the hydrogen storage performance of graphene(N)–Sc–graphene(N) structure
| Autor: | Yunjian Chen, Ying Zhang, Tong Liu, Pengyue Shan, Yazhou Wang, Hongkuan Yuan, Weizhi Tian, Hong Cui |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Renewable Energy Sustainability and the Environment Graphene Binding energy Energy Engineering and Power Technology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences law.invention Crystallography Hydrogen storage Fuel Technology Adsorption law Atom Molecule 0210 nano-technology Bilayer graphene Adsorption energy |
| Zdroj: | International Journal of Hydrogen Energy. 45:33789-33797 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2020.09.094 |
| Popis: | The electronic properties of a sandwich graphene(N)–Sc–graphene(N) structure and its average adsorption energies after the adsorption of 1, 3, 5, 7, 10, and 14H2 molecules were investigated by first principles. The average binding energies and adsorption distances of Sc atoms at different adsorption sites in N-doped bilayer graphene (N–BLG) were calculated. It was found that Sc atoms located at different adsorption sites of BLG generated metal clusters. The binding energy of the Sc atom located at the TT position of N–BLG (5.19 eV) was higher than the experimental cohesion energy (3.90 eV), and eliminated the impact of metal clusters on adsorption properties. It was found that the G(N)–Sc–G(N) system could stably adsorb 10 hydrogen molecules with an average adsorption energy of 0.24 eV. Therefore, it can be speculated that G(N)–Sc–G(N) is an excellent hydrogen storage material. |
| Databáze: | OpenAIRE |
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