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-CNxNT) contribute to strong Sc and Ti bindings, which prevent metal aggregation. Compa...
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| Main Authors: | , , , |
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| Format: | text |
| Published: |
Animo Repository
2016
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| Subjects: | |
| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/541 |
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| Institution: | De La Salle University |