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