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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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Detalhes bibliográficos
Publicado no:Materials (Basel)
Main Authors: Chen, Yuhong, Wang, Jing, Yuan, Lihua, Zhang, Meiling, Zhang, Cairong
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5578260/
https://ncbi.nlm.nih.gov/pubmed/28767084
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma10080894
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