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Scandium and Titanium Containing Single-Walled Carbon Nanotubes for Hydrogen Storage: a Thermodynamic and First Principle Calculation

The generalized gradient approximation (GGA) to density functional theory (DFT) calculations indicate that the highly localized states derived from the defects of nitrogen doped carbon nanotube with divacancy (4ND-CN(x)NT) contribute to strong Sc and Ti bindings, which prevent metal aggregation. Com...

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Detalles Bibliográficos
Autores principales:	Mananghaya, Michael, Yu, Dennis, Santos, Gil Nonato, Rodulfo, Emmanuel
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group 2016
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4908379/ https://www.ncbi.nlm.nih.gov/pubmed/27302033 http://dx.doi.org/10.1038/srep27370

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