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http://dx.doi.org/10.5012/bkcs.2014.35.1.253

Theoretical Investigation of Edge-modified Zigzag Graphene Nanoribbons by Scandium Metal with Pyridine-like Defects: A Potential Hydrogen Storage Material  

Mananghaya, Michael (De La Salle University)
Publication Information
Abstract
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.
Keywords
Binding energy; Density functional theory; Pyridine defects; Transition metal; Zigzag graphene nanoribbon;
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