Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material
College
Gokongwei College of Engineering
Department/Unit
Chemical Engineering
Document Type
Article
Source Title
Bulletin of the Korean Chemical Society
Volume
35
Issue
1
First Page
253
Last Page
256
Publication Date
1-20-2014
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.
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Digitial Object Identifier (DOI)
10.5012/bkcs.2014.35.1.253
Recommended Citation
Mananghaya, M. (2014). Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material. Bulletin of the Korean Chemical Society, 35 (1), 253-256. https://doi.org/10.5012/bkcs.2014.35.1.253
Disciplines
Chemical Engineering
Keywords
Binding energy; Transition metals; Graphene; Density functionals; Pyridine
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