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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...

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Autores principales: Li, Yaoming, Pei, Xin, Zhang, Huang, Yuan, Meini
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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.
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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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