First principle study on copper passivated armchair graphene nanoribbon for a supercapacitor electrode material

Density functional theory was employed to calculate the electronic properties of three armchair graphene nanoribbon systems (AGNR). The first system is hydrogen-passivated (H-AGNR-H), the second is passivated on one side with copper (Cu-AGNR-H), and the third is passivated on both sides with copper...

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Main Author: Paz, Kyle Alfred C.
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Language:English
Published: Animo Repository 2022
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Online Access:https://animorepository.dlsu.edu.ph/etdb_physics/10
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Institution: De La Salle University
Language: English
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spelling oai:animorepository.dlsu.edu.ph:etdb_physics-10072023-01-17T05:42:56Z First principle study on copper passivated armchair graphene nanoribbon for a supercapacitor electrode material Paz, Kyle Alfred C. Density functional theory was employed to calculate the electronic properties of three armchair graphene nanoribbon systems (AGNR). The first system is hydrogen-passivated (H-AGNR-H), the second is passivated on one side with copper (Cu-AGNR-H), and the third is passivated on both sides with copper (Cu-AGNR-Cu). The calculations were carried out using 1x20x1 k-points with kinetic cut-off energy of 70 Ry and 700 Ry for the wave function and the charge density, respectively. Based on the formation energies, all three systems are structurally stable when compared to other nanoribbon systems, with the H-AGNR-H (-0.8228 eV) being the most stable, while Cu–AGNR-H (-0.5429 eV) is more stable than Cu-AGNR-Cu (-0.2762 eV). The quantum capacitance and the total surface charge were computed to quantify the material’s properties as a supercapacitor. Cu-AGNR-Cu showed superior quantum capacitance and surface charge values, while Cu-AGNR-H showed vast improvements when compared to H-AGNR-H. With the greatest structural stability and optimal quantum capacitance and surface charge values, the Cu-AGNR-H system is the most viable material for electrodes among the three nanoribbon systems. 2022-01-01T08:00:00Z text application/pdf https://animorepository.dlsu.edu.ph/etdb_physics/10 Physics Bachelor's Theses English Animo Repository Graphene Supercapacitors Physics
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 Graphene
Supercapacitors
Physics
spellingShingle Graphene
Supercapacitors
Physics
Paz, Kyle Alfred C.
First principle study on copper passivated armchair graphene nanoribbon for a supercapacitor electrode material
description Density functional theory was employed to calculate the electronic properties of three armchair graphene nanoribbon systems (AGNR). The first system is hydrogen-passivated (H-AGNR-H), the second is passivated on one side with copper (Cu-AGNR-H), and the third is passivated on both sides with copper (Cu-AGNR-Cu). The calculations were carried out using 1x20x1 k-points with kinetic cut-off energy of 70 Ry and 700 Ry for the wave function and the charge density, respectively. Based on the formation energies, all three systems are structurally stable when compared to other nanoribbon systems, with the H-AGNR-H (-0.8228 eV) being the most stable, while Cu–AGNR-H (-0.5429 eV) is more stable than Cu-AGNR-Cu (-0.2762 eV). The quantum capacitance and the total surface charge were computed to quantify the material’s properties as a supercapacitor. Cu-AGNR-Cu showed superior quantum capacitance and surface charge values, while Cu-AGNR-H showed vast improvements when compared to H-AGNR-H. With the greatest structural stability and optimal quantum capacitance and surface charge values, the Cu-AGNR-H system is the most viable material for electrodes among the three nanoribbon systems.
format text
author Paz, Kyle Alfred C.
author_facet Paz, Kyle Alfred C.
author_sort Paz, Kyle Alfred C.
title First principle study on copper passivated armchair graphene nanoribbon for a supercapacitor electrode material
title_short First principle study on copper passivated armchair graphene nanoribbon for a supercapacitor electrode material
title_full First principle study on copper passivated armchair graphene nanoribbon for a supercapacitor electrode material
title_fullStr First principle study on copper passivated armchair graphene nanoribbon for a supercapacitor electrode material
title_full_unstemmed First principle study on copper passivated armchair graphene nanoribbon for a supercapacitor electrode material
title_sort first principle study on copper passivated armchair graphene nanoribbon for a supercapacitor electrode material
publisher Animo Repository
publishDate 2022
url https://animorepository.dlsu.edu.ph/etdb_physics/10
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