Theoretical investigation of ede-decorated zigzag graphene nanoribbons by scandium with lithium: A potential hydrogen storage material

With the recent rise in graphene's popularity and the difficulty in finding an appropriate storage for molecular hydrogen, the hydrogen storage capability of graphene nanoribbon was investigated. It was found that through doping, GNR's chemical and electronic properties can be manipulated...

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Main Authors: Ong, Lawrence Emmanuel F., Ong, Tro Jan L., Reyes, Jet Leonardo P.
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Language:English
Published: Animo Repository 2015
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Online Access:https://animorepository.dlsu.edu.ph/etd_bachelors/7419
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Institution: De La Salle University
Language: English
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spelling oai:animorepository.dlsu.edu.ph:etd_bachelors-80642021-10-12T06:01:45Z Theoretical investigation of ede-decorated zigzag graphene nanoribbons by scandium with lithium: A potential hydrogen storage material Ong, Lawrence Emmanuel F. Ong, Tro Jan L. Reyes, Jet Leonardo P. With the recent rise in graphene's popularity and the difficulty in finding an appropriate storage for molecular hydrogen, the hydrogen storage capability of graphene nanoribbon was investigated. It was found that through doping, GNR's chemical and electronic properties can be manipulated and heightened depending on the dopants used. Moreover, modifying and decorating GNR edges also increased the hydrogen storage capability of GNRs. For this study, the combination of Lithium and Scandium atoms were investigated pertaining to the amount of hydrogen molecules it can adsorbed in a Zigzag GNR system. Under the basis of quantum chemical calculations, doping lithium into an edge-modified ZGNR by scandium over enhances its H2 storage capacity. The number of H2 molecules adsorbed by Scandium and Lithium individually, are 5 and 4, H2 molecules respectively. The number of Lithium doped is proportional to the amount of H2 molecules adsorbed therefore increasing its storage capability. The highest weight percentage of H2 achieved in this research is 6.0832% from the 6Li-10-ZGNR>Sc/2 system which is above the DOE target of 5.5%. Moreover, the maximum number of H2 molecules that can be stored in that system is 54 H2 molecules with an average binding energy of -10.52 eV. 2015-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/etd_bachelors/7419 Bachelor's Theses English Animo Repository Hydrogen Hydrogen--Analysis Lithium Graphene Polycyclic aromatic hydrocarbons
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
language English
topic Hydrogen
Hydrogen--Analysis
Lithium
Graphene
Polycyclic aromatic hydrocarbons
spellingShingle Hydrogen
Hydrogen--Analysis
Lithium
Graphene
Polycyclic aromatic hydrocarbons
Ong, Lawrence Emmanuel F.
Ong, Tro Jan L.
Reyes, Jet Leonardo P.
Theoretical investigation of ede-decorated zigzag graphene nanoribbons by scandium with lithium: A potential hydrogen storage material
description With the recent rise in graphene's popularity and the difficulty in finding an appropriate storage for molecular hydrogen, the hydrogen storage capability of graphene nanoribbon was investigated. It was found that through doping, GNR's chemical and electronic properties can be manipulated and heightened depending on the dopants used. Moreover, modifying and decorating GNR edges also increased the hydrogen storage capability of GNRs. For this study, the combination of Lithium and Scandium atoms were investigated pertaining to the amount of hydrogen molecules it can adsorbed in a Zigzag GNR system. Under the basis of quantum chemical calculations, doping lithium into an edge-modified ZGNR by scandium over enhances its H2 storage capacity. The number of H2 molecules adsorbed by Scandium and Lithium individually, are 5 and 4, H2 molecules respectively. The number of Lithium doped is proportional to the amount of H2 molecules adsorbed therefore increasing its storage capability. The highest weight percentage of H2 achieved in this research is 6.0832% from the 6Li-10-ZGNR>Sc/2 system which is above the DOE target of 5.5%. Moreover, the maximum number of H2 molecules that can be stored in that system is 54 H2 molecules with an average binding energy of -10.52 eV.
format text
author Ong, Lawrence Emmanuel F.
Ong, Tro Jan L.
Reyes, Jet Leonardo P.
author_facet Ong, Lawrence Emmanuel F.
Ong, Tro Jan L.
Reyes, Jet Leonardo P.
author_sort Ong, Lawrence Emmanuel F.
title Theoretical investigation of ede-decorated zigzag graphene nanoribbons by scandium with lithium: A potential hydrogen storage material
title_short Theoretical investigation of ede-decorated zigzag graphene nanoribbons by scandium with lithium: A potential hydrogen storage material
title_full Theoretical investigation of ede-decorated zigzag graphene nanoribbons by scandium with lithium: A potential hydrogen storage material
title_fullStr Theoretical investigation of ede-decorated zigzag graphene nanoribbons by scandium with lithium: A potential hydrogen storage material
title_full_unstemmed Theoretical investigation of ede-decorated zigzag graphene nanoribbons by scandium with lithium: A potential hydrogen storage material
title_sort theoretical investigation of ede-decorated zigzag graphene nanoribbons by scandium with lithium: a potential hydrogen storage material
publisher Animo Repository
publishDate 2015
url https://animorepository.dlsu.edu.ph/etd_bachelors/7419
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