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A First-Principle Study of Interactions between Magnesium and Metal-Atom-Doped Graphene

Authors :
Yaoming Li
Xin Pei
Huang Zhang
Meini Yuan
Source :
Nanomaterials, Vol 12, Iss 5, p 834 (2022)
Publication Year :
2022
Publisher :
MDPI AG, 2022.

Abstract

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.

Details

Language :
English
ISSN :
20794991
Volume :
12
Issue :
5
Database :
Directory of Open Access Journals
Journal :
Nanomaterials
Publication Type :
Academic Journal
Accession number :
edsdoj.54f643442459985ba81f67718c534
Document Type :
article
Full Text :
https://doi.org/10.3390/nano12050834