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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Main Author:	Mananghaya, Michael
Format:	text
Published:	Animo Repository 2014
Subjects:	Binding energy Transition metals Graphene Density functionals Pyridine Chemical Engineering
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

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spelling	oai:animorepository.dlsu.edu.ph:faculty_research-32042021-08-19T05:49:13Z Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material Mananghaya, Michael 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. 2014-01-20T08:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/2205 https://animorepository.dlsu.edu.ph/context/faculty_research/article/3204/type/native/viewcontent Faculty Research Work Animo Repository Binding energy Transition metals Graphene Density functionals Pyridine Chemical Engineering
institution	De La Salle University
building	De La Salle University Library
continent	Asia
country	Philippines Philippines
content_provider	De La Salle University Library
collection	DLSU Institutional Repository
topic	Binding energy Transition metals Graphene Density functionals Pyridine Chemical Engineering
spellingShingle	Binding energy Transition metals Graphene Density functionals Pyridine Chemical Engineering Mananghaya, Michael Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material
description	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.
format	text
author	Mananghaya, Michael
author_facet	Mananghaya, Michael
author_sort	Mananghaya, Michael
title	Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material
title_short	Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material
title_full	Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material
title_fullStr	Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material
title_full_unstemmed	Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material
title_sort	theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: a potential hydrogen storage material
publisher	Animo Repository
publishDate	2014
url	https://animorepository.dlsu.edu.ph/faculty_research/2205 https://animorepository.dlsu.edu.ph/context/faculty_research/article/3204/type/native/viewcontent
_version_	1709757413270224896

Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material

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