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

• المؤلفون الرئيسيون: Mananghaya, Michael, Yu, Dennis, Santos, Gil Nonato, Rodulfo, Emmanuel
• التنسيق: text
• منشور في: Animo Repository 2016
• الموضوعات: Carbon nanotubes; Hydrogen—Storage; Hydrogen—Absorption and adsorption; Chemistry
• الوصول للمادة أونلاين: 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...