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How are Hydroxyl Groups Localized on a Graphene Sheet?
[Image: see text] Arrangements of hydroxyl groups on graphene sheets were systematically investigated using density functional theory calculations that included van der Waals interactions. Results show that hydroxyl groups tend to gather at para-positions on graphene sheets to generate perfect ring-...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9608424/ https://www.ncbi.nlm.nih.gov/pubmed/36312358 http://dx.doi.org/10.1021/acsomega.2c03447 |
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author | Tran, Thoa Thi Vu, Tuan Chi Hoang, Hung Van Huang, Wen-Fei Pham, Hoan Tho Nguyen, Hue Minh Thi |
author_facet | Tran, Thoa Thi Vu, Tuan Chi Hoang, Hung Van Huang, Wen-Fei Pham, Hoan Tho Nguyen, Hue Minh Thi |
author_sort | Tran, Thoa Thi |
collection | PubMed |
description | [Image: see text] Arrangements of hydroxyl groups on graphene sheets were systematically investigated using density functional theory calculations that included van der Waals interactions. Results show that hydroxyl groups tend to gather at para-positions on graphene sheets to generate perfect ring-like hexahydroxyl group adsorption. The close proximity of hydroxyl groups is in good agreement with the experimental separation between unoxidized, aromatic and oxidized, saturated regions in graphene oxide. The orientation of hydrogen atoms in hydroxyl groups creates both O–H···O and O–H···π hydrogen bonds. Calculations also indicated that the binding energy per hydroxyl group follows a logarithmic function with respect to the number of hydroxyl groups. Besides, the opening band gap was observed for several derivatives, and the relationship between the band gap and O/C ratio was found to be nonmonotonic. Analysis of the density of states showed that bands around the Fermi levels of derivatives between graphene and hydroxyl groups are mainly composed of 2p(z) orbitals of carbon and oxygen atoms. |
format | Online Article Text |
id | pubmed-9608424 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-96084242022-10-28 How are Hydroxyl Groups Localized on a Graphene Sheet? Tran, Thoa Thi Vu, Tuan Chi Hoang, Hung Van Huang, Wen-Fei Pham, Hoan Tho Nguyen, Hue Minh Thi ACS Omega [Image: see text] Arrangements of hydroxyl groups on graphene sheets were systematically investigated using density functional theory calculations that included van der Waals interactions. Results show that hydroxyl groups tend to gather at para-positions on graphene sheets to generate perfect ring-like hexahydroxyl group adsorption. The close proximity of hydroxyl groups is in good agreement with the experimental separation between unoxidized, aromatic and oxidized, saturated regions in graphene oxide. The orientation of hydrogen atoms in hydroxyl groups creates both O–H···O and O–H···π hydrogen bonds. Calculations also indicated that the binding energy per hydroxyl group follows a logarithmic function with respect to the number of hydroxyl groups. Besides, the opening band gap was observed for several derivatives, and the relationship between the band gap and O/C ratio was found to be nonmonotonic. Analysis of the density of states showed that bands around the Fermi levels of derivatives between graphene and hydroxyl groups are mainly composed of 2p(z) orbitals of carbon and oxygen atoms. American Chemical Society 2022-10-14 /pmc/articles/PMC9608424/ /pubmed/36312358 http://dx.doi.org/10.1021/acsomega.2c03447 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Tran, Thoa Thi Vu, Tuan Chi Hoang, Hung Van Huang, Wen-Fei Pham, Hoan Tho Nguyen, Hue Minh Thi How are Hydroxyl Groups Localized on a Graphene Sheet? |
title | How are Hydroxyl
Groups Localized on a Graphene Sheet? |
title_full | How are Hydroxyl
Groups Localized on a Graphene Sheet? |
title_fullStr | How are Hydroxyl
Groups Localized on a Graphene Sheet? |
title_full_unstemmed | How are Hydroxyl
Groups Localized on a Graphene Sheet? |
title_short | How are Hydroxyl
Groups Localized on a Graphene Sheet? |
title_sort | how are hydroxyl
groups localized on a graphene sheet? |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9608424/ https://www.ncbi.nlm.nih.gov/pubmed/36312358 http://dx.doi.org/10.1021/acsomega.2c03447 |
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