Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material
Functionalization of zigzag graphene nanoribbon (ZGNR) segment containing 120 C atoms with pyridine (3NV-ZGNR) defects was investigated on the basis of density-functional theory (DFT) calculations, results show that edge-modified ZGNRs by Sc can adsorb multiple hydrogen molecules in a quasi-molecula...
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Animo Repository
2014
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| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/2205 https://animorepository.dlsu.edu.ph/context/faculty_research/article/3204/type/native/viewcontent |
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| Institution: | De La Salle University |
| Summary: | Functionalization of zigzag graphene nanoribbon (ZGNR) segment containing 120 C atoms with pyridine (3NV-ZGNR) defects was investigated on the basis of density-functional theory (DFT) calculations, results show that edge-modified ZGNRs by Sc can adsorb multiple hydrogen molecules in a quasi-molecular fashion, thereby can be a potential candidate for hydrogen storage. The stability of Sc functionalization is dictated by a strong binding energy, suggesting a reduction of clustering of metal atoms over the metal-decorated ZGNR. |
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