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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 1
BKCSDE 35(1)
January 20, 2014 

Theoretical Investigation of Edge-modified Zigzag Graphene Nanoribbons by Scandium Metal with Pyridine-like Defects: A Potential Hydrogen Storage Material
Michael Mananghaya
Binding energy, Density functional theory, Pyridine defects, Transition metal, Zigzag graphene nanoribbon
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.
253 - 256
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