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Exploring the evolution of magnesium oxidation mechanisms by density functional theory

Xing, Zhe LU ; Orlov, Dmytro LU orcid and Schröder, Elsebeth (2025) In Surface Science 761.
Abstract

Magnesium (Mg) is an abundant metal which has been used in aviation, medicine, hydrogen energy storage, etc. However, Mg can be rather reactive, and therefore an improved understanding of corrosion and oxidation mechanisms can enhance the efficiency of these processes to control and widen applications. The study presented here investigates the mechanisms of oxidation from the initial to full monolayer stages, on two low-index Mg surfaces, Mg(0001) and Mg(101¯0). By analysing the valence electron changes during the oxidation process, we reveal a connection between oxidation and electron properties, suggesting that oxygen (O) atoms preferentially adsorb in the regions of charge accumulation on the surfaces. After the adsorption of a first... (More)

Magnesium (Mg) is an abundant metal which has been used in aviation, medicine, hydrogen energy storage, etc. However, Mg can be rather reactive, and therefore an improved understanding of corrosion and oxidation mechanisms can enhance the efficiency of these processes to control and widen applications. The study presented here investigates the mechanisms of oxidation from the initial to full monolayer stages, on two low-index Mg surfaces, Mg(0001) and Mg(101¯0). By analysing the valence electron changes during the oxidation process, we reveal a connection between oxidation and electron properties, suggesting that oxygen (O) atoms preferentially adsorb in the regions of charge accumulation on the surfaces. After the adsorption of a first O atom, the charge distribution on the surface changes, and following O atoms are attracted to neighbouring charge-rich regions. In addition, the oxidized Mg-O units form geometric structures initially different from the rocksalt structure commonly reported for a fully oxidized surface. In Mg(0001), the Mg-O unit structure transitions from a wurtzite type to hexagonal, while on Mg(101¯0) a more perfect Mg-O unit of wurtzite structure forms.

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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Density functional theory (DFT), Magnesium oxidation, Oxidation mechanism, Valence electron density
in
Surface Science
volume
761
article number
122806
pages
9 pages
publisher
Elsevier
external identifiers
  • scopus:105009607956
ISSN
0039-6028
DOI
10.1016/j.susc.2025.122806
project
Topologically designed magnesium alloys for biomedical applications
Biomaterials@LU
language
English
LU publication?
yes
id
083086c8-4532-4054-b3b5-8ec9ba8e8d2d
date added to LUP
2025-07-17 09:48:50
date last changed
2025-07-31 16:23:50
@article{083086c8-4532-4054-b3b5-8ec9ba8e8d2d,
  abstract     = {{<p>Magnesium (Mg) is an abundant metal which has been used in aviation, medicine, hydrogen energy storage, etc. However, Mg can be rather reactive, and therefore an improved understanding of corrosion and oxidation mechanisms can enhance the efficiency of these processes to control and widen applications. The study presented here investigates the mechanisms of oxidation from the initial to full monolayer stages, on two low-index Mg surfaces, Mg(0001) and Mg(101¯0). By analysing the valence electron changes during the oxidation process, we reveal a connection between oxidation and electron properties, suggesting that oxygen (O) atoms preferentially adsorb in the regions of charge accumulation on the surfaces. After the adsorption of a first O atom, the charge distribution on the surface changes, and following O atoms are attracted to neighbouring charge-rich regions. In addition, the oxidized Mg-O units form geometric structures initially different from the rocksalt structure commonly reported for a fully oxidized surface. In Mg(0001), the Mg-O unit structure transitions from a wurtzite type to hexagonal, while on Mg(101¯0) a more perfect Mg-O unit of wurtzite structure forms.</p>}},
  author       = {{Xing, Zhe and Orlov, Dmytro and Schröder, Elsebeth}},
  issn         = {{0039-6028}},
  keywords     = {{Density functional theory (DFT); Magnesium oxidation; Oxidation mechanism; Valence electron density}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Surface Science}},
  title        = {{Exploring the evolution of magnesium oxidation mechanisms by density functional theory}},
  url          = {{http://dx.doi.org/10.1016/j.susc.2025.122806}},
  doi          = {{10.1016/j.susc.2025.122806}},
  volume       = {{761}},
  year         = {{2025}},
}