Stability and electronic properties of the adsorption of molecular hydrogen on metal-containing single-walled carbon nanotubes
The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capabili...
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| Format: | text |
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Animo Repository
2015
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| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/2209 https://animorepository.dlsu.edu.ph/context/faculty_research/article/3208/type/native/viewcontent |
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| Institution: | De La Salle University |
| Summary: | The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CNxNT. The (Sc/4ND)10-CNxNT can store up to 50H2 molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H2 to add one H2 molecule, which assures reversible storage of H2 molecules under ambient conditions. |
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