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Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations
The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI AG
2017-08-01
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| Colecção: | Materials |
| Assuntos: | |
| Acesso em linha: | https://www.mdpi.com/1996-1944/10/8/894 |
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