Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation

• Main Authors: Mananghaya, Michael, Yu, Dennis, Santos, Gil Nonato, Rodulfo, Emmanuel
• 格式: text
• 出版: Animo Repository 2016
• 主題: Carbon nanotubes; Hydrogen—Storage; Hydrogen—Absorption and adsorption; Chemistry
• 在線閱讀: https://animorepository.dlsu.edu.ph/faculty_research/541

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-CNxNT) contribute to strong Sc and Ti bindings, which prevent metal aggregation. Compa...