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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, resultsshow that edge-modified ZGNRs by Sc can adsorb multiple hydrogen molecules in a quasi-molecular fashion,thereby can be a potential candidate fo r hydrogen storage. The stability of Sc functionalization is dictated by astrong binding energy, suggesting a reduction of clus tering of metal atoms over the metal-decorated ZGNR.

bulletin of the korean chemical society

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