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Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study

The realistic shapes of N doped graphene nanoribbons (GNRs) can be realized by considering nearly zigzag-edged (NZE) imperfections and pyridine defects (3NV). The paper focuses on NZE-GNRs with 3NV that is populated by Scandium abbreviated as Sc/NZE-3NVGNRs. Systematic calculations have clarified ro...

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Autores principales: Mananghaya, Michael Rivera, Santos, Gil Nonato, Yu, Dennis, Stampfl, Catherine
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5691176/
https://www.ncbi.nlm.nih.gov/pubmed/29146977
http://dx.doi.org/10.1038/s41598-017-14189-z
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author Mananghaya, Michael Rivera
Santos, Gil Nonato
Yu, Dennis
Stampfl, Catherine
author_facet Mananghaya, Michael Rivera
Santos, Gil Nonato
Yu, Dennis
Stampfl, Catherine
author_sort Mananghaya, Michael Rivera
collection PubMed
description The realistic shapes of N doped graphene nanoribbons (GNRs) can be realized by considering nearly zigzag-edged (NZE) imperfections and pyridine defects (3NV). The paper focuses on NZE-GNRs with 3NV that is populated by Scandium abbreviated as Sc/NZE-3NVGNRs. Systematic calculations have clarified roles of the nano-shapes of NZE-3NVGNRs in its formation, energetics, stability and electron states functionalized with Sc using density functional theory (DFT) formalisms. According to DFT calculations, the magnitude of the spin that is attributed to the rise of magnetic order is closely linked to the altered shape of the ribbon edges. Also, calculations show that the stability of Sc functionalization at the 3NV and NZE site is thermodynamically stable and is dictated by a strong binding energy (BE). The magnitude of the BE is enhanced when the zigzag edge is short or the ribbon width is narrow, suggesting a reduced clustering of Sc atoms over the Sc-doped NZE-3NVGNRs. Results also show that as the length of the zigzag edge in Sc/NZE-3NVGNRs increases it creates considerable distortion on the appearance of the structure. Finally, the Sc/NZE-3NVGNRs as a potential candidate for hydrogen storage was evaluated and it was found that it could adsorb multiple hydrogen molecules.
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spelling pubmed-56911762017-11-24 Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study Mananghaya, Michael Rivera Santos, Gil Nonato Yu, Dennis Stampfl, Catherine Sci Rep Article The realistic shapes of N doped graphene nanoribbons (GNRs) can be realized by considering nearly zigzag-edged (NZE) imperfections and pyridine defects (3NV). The paper focuses on NZE-GNRs with 3NV that is populated by Scandium abbreviated as Sc/NZE-3NVGNRs. Systematic calculations have clarified roles of the nano-shapes of NZE-3NVGNRs in its formation, energetics, stability and electron states functionalized with Sc using density functional theory (DFT) formalisms. According to DFT calculations, the magnitude of the spin that is attributed to the rise of magnetic order is closely linked to the altered shape of the ribbon edges. Also, calculations show that the stability of Sc functionalization at the 3NV and NZE site is thermodynamically stable and is dictated by a strong binding energy (BE). The magnitude of the BE is enhanced when the zigzag edge is short or the ribbon width is narrow, suggesting a reduced clustering of Sc atoms over the Sc-doped NZE-3NVGNRs. Results also show that as the length of the zigzag edge in Sc/NZE-3NVGNRs increases it creates considerable distortion on the appearance of the structure. Finally, the Sc/NZE-3NVGNRs as a potential candidate for hydrogen storage was evaluated and it was found that it could adsorb multiple hydrogen molecules. Nature Publishing Group UK 2017-11-16 /pmc/articles/PMC5691176/ /pubmed/29146977 http://dx.doi.org/10.1038/s41598-017-14189-z Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Mananghaya, Michael Rivera
Santos, Gil Nonato
Yu, Dennis
Stampfl, Catherine
Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study
title Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study
title_full Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study
title_fullStr Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study
title_full_unstemmed Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study
title_short Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study
title_sort hydrogen adsorption on nearly zigzag-edged nanoribbons: a density functional theory study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5691176/
https://www.ncbi.nlm.nih.gov/pubmed/29146977
http://dx.doi.org/10.1038/s41598-017-14189-z
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AT stampflcatherine hydrogenadsorptiononnearlyzigzagedgednanoribbonsadensityfunctionaltheorystudy