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A First-Principle Study of Interactions between Magnesium and Metal-Atom-Doped Graphene
In this study, the interactions of magnesium (Mg) atom and Mg(001) surface with different metal-atom-doped graphene were investigated using a density functional theory (DFT) method. For the interactions of magnesium with Al-, Mn-, Zn-, and Zr-doped and intrinsic graphene, it was found that the magne...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8912358/ https://www.ncbi.nlm.nih.gov/pubmed/35269322 http://dx.doi.org/10.3390/nano12050834 |
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author | Li, Yaoming Pei, Xin Zhang, Huang Yuan, Meini |
author_facet | Li, Yaoming Pei, Xin Zhang, Huang Yuan, Meini |
author_sort | Li, Yaoming |
collection | PubMed |
description | In this study, the interactions of magnesium (Mg) atom and Mg(001) surface with different metal-atom-doped graphene were investigated using a density functional theory (DFT) method. For the interactions of magnesium with Al-, Mn-, Zn-, and Zr-doped and intrinsic graphene, it was found that the magnesium atoms were physisorbed into the hollow sites of the intrinsic graphene with only the smallest interaction energy (approximately −1.900 eV). However, the magnesium atoms tended to be chemisorbed on the doped graphene, which exhibited larger interaction energies and charge transfers. Additionally, the Zn-doped graphene displayed the largest interaction energy with the Mg atom (approximately −3.833 eV). For the interactions of Mg(001) with Al-, Mn-, Zn-, and Zr-doped and intrinsic graphene (intrinsic and doped graphene/Mg interface), doped atoms interacted with a Mg layer to make graphene wrinkle, resulting in a higher specific surface area and better stability. Mg–C chemical bonds were formed at the Al-, Zn-, and Zr-doped interface, and Mg–Mn chemical bonds were formed at the Mn-doped interface. This study provided the fundamental research for future research into doped atoms on graphene reinforced magnesium matrix composites. |
format | Online Article Text |
id | pubmed-8912358 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-89123582022-03-11 A First-Principle Study of Interactions between Magnesium and Metal-Atom-Doped Graphene Li, Yaoming Pei, Xin Zhang, Huang Yuan, Meini Nanomaterials (Basel) Article In this study, the interactions of magnesium (Mg) atom and Mg(001) surface with different metal-atom-doped graphene were investigated using a density functional theory (DFT) method. For the interactions of magnesium with Al-, Mn-, Zn-, and Zr-doped and intrinsic graphene, it was found that the magnesium atoms were physisorbed into the hollow sites of the intrinsic graphene with only the smallest interaction energy (approximately −1.900 eV). However, the magnesium atoms tended to be chemisorbed on the doped graphene, which exhibited larger interaction energies and charge transfers. Additionally, the Zn-doped graphene displayed the largest interaction energy with the Mg atom (approximately −3.833 eV). For the interactions of Mg(001) with Al-, Mn-, Zn-, and Zr-doped and intrinsic graphene (intrinsic and doped graphene/Mg interface), doped atoms interacted with a Mg layer to make graphene wrinkle, resulting in a higher specific surface area and better stability. Mg–C chemical bonds were formed at the Al-, Zn-, and Zr-doped interface, and Mg–Mn chemical bonds were formed at the Mn-doped interface. This study provided the fundamental research for future research into doped atoms on graphene reinforced magnesium matrix composites. MDPI 2022-03-01 /pmc/articles/PMC8912358/ /pubmed/35269322 http://dx.doi.org/10.3390/nano12050834 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Li, Yaoming Pei, Xin Zhang, Huang Yuan, Meini A First-Principle Study of Interactions between Magnesium and Metal-Atom-Doped Graphene |
title | A First-Principle Study of Interactions between Magnesium and Metal-Atom-Doped Graphene |
title_full | A First-Principle Study of Interactions between Magnesium and Metal-Atom-Doped Graphene |
title_fullStr | A First-Principle Study of Interactions between Magnesium and Metal-Atom-Doped Graphene |
title_full_unstemmed | A First-Principle Study of Interactions between Magnesium and Metal-Atom-Doped Graphene |
title_short | A First-Principle Study of Interactions between Magnesium and Metal-Atom-Doped Graphene |
title_sort | first-principle study of interactions between magnesium and metal-atom-doped graphene |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8912358/ https://www.ncbi.nlm.nih.gov/pubmed/35269322 http://dx.doi.org/10.3390/nano12050834 |
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