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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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Detalles Bibliográficos
Autores principales:	Chen, Yuhong, Wang, Jing, Yuan, Lihua, Zhang, Meiling, Zhang, Cairong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5578260/ https://www.ncbi.nlm.nih.gov/pubmed/28767084 http://dx.doi.org/10.3390/ma10080894

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