Initial oxidation of low index Mg surfaces investigated by SCLS and DFT
Xing, Zhe LU ; Fanetti, Mattia ; Gardonio, Sandra ; Schröder, Elsebeth and Orlov, Dmytro LU
(2024)
In Applied Surface Science
671.
- Abstract
Magnesium (Mg) is a metal having a high structural efficiency and a very high chemical reactivity at the same time. Its potential areas of applications include the automotive industry, biomedicine, and energy storage and generation. Further developments in these very diverse application areas require a more detailed investigation of the behavior of Mg surfaces under oxidative conditions. The basic mechanisms of magnesium reactivity are not yet fully understood and therefore need to be further investigated by a combination of theoretical and experimental studies on representative surfaces with different crystallographic orientations. For this, we measured in situ high-resolution Mg 2p core level spectra at critical low-index Mg(0001),... (More)
Magnesium (Mg) is a metal having a high structural efficiency and a very high chemical reactivity at the same time. Its potential areas of applications include the automotive industry, biomedicine, and energy storage and generation. Further developments in these very diverse application areas require a more detailed investigation of the behavior of Mg surfaces under oxidative conditions. The basic mechanisms of magnesium reactivity are not yet fully understood and therefore need to be further investigated by a combination of theoretical and experimental studies on representative surfaces with different crystallographic orientations. For this, we measured in situ high-resolution Mg 2p core level spectra at critical low-index Mg(0001), Mg(101¯0), and Mg(112¯0) surfaces to obtain surface core level shifts (SCLSs) at the early stages of Mg oxidation. We also used density functional theory (DFT) to obtain theoretical estimates of the SCLSs for respective surfaces and associated possible reconstructions to guide the analysis of the experimental spectra and to rule out un-reconstructed Mg(112¯0). DFT simulations were also used to reveal the energies of O atom adsorption, and the formation of evolving oxide structures in the Mg surfaces.
(Less)
- author
- Xing, Zhe
LU
; Fanetti, Mattia
; Gardonio, Sandra
; Schröder, Elsebeth
and Orlov, Dmytro
LU
- organization
- publishing date
- 2024-10-30
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Density functional theory (DFT), Magnesium oxidation, Oxidation mechanism, Surface core level shift (SCLS), Surface reconstruction
- in
- Applied Surface Science
- volume
- 671
- article number
- 160656
- publisher
- Elsevier
- external identifiers
-
- scopus:85198736590
- ISSN
- 0169-4332
- DOI
- 10.1016/j.apsusc.2024.160656
- project
- Biomaterials@LU
- Topologically designed magnesium alloys for biomedical applications
- language
- English
- LU publication?
- yes
- additional info
- Publisher Copyright: © 2024 The Authors
- id
- 92c88802-90a5-4676-adb0-e8a97a907ee2
- date added to LUP
- 2024-07-24 08:43:38
- date last changed
- 2024-07-30 09:41:24
@article{92c88802-90a5-4676-adb0-e8a97a907ee2,
abstract = {{<p>Magnesium (Mg) is a metal having a high structural efficiency and a very high chemical reactivity at the same time. Its potential areas of applications include the automotive industry, biomedicine, and energy storage and generation. Further developments in these very diverse application areas require a more detailed investigation of the behavior of Mg surfaces under oxidative conditions. The basic mechanisms of magnesium reactivity are not yet fully understood and therefore need to be further investigated by a combination of theoretical and experimental studies on representative surfaces with different crystallographic orientations. For this, we measured in situ high-resolution Mg 2p core level spectra at critical low-index Mg(0001), Mg(101¯0), and Mg(112¯0) surfaces to obtain surface core level shifts (SCLSs) at the early stages of Mg oxidation. We also used density functional theory (DFT) to obtain theoretical estimates of the SCLSs for respective surfaces and associated possible reconstructions to guide the analysis of the experimental spectra and to rule out un-reconstructed Mg(112¯0). DFT simulations were also used to reveal the energies of O atom adsorption, and the formation of evolving oxide structures in the Mg surfaces. </p><br/><p class="MsoNormal"/>}},
author = {{Xing, Zhe and Fanetti, Mattia and Gardonio, Sandra and Schröder, Elsebeth and Orlov, Dmytro}},
issn = {{0169-4332}},
keywords = {{Density functional theory (DFT); Magnesium oxidation; Oxidation mechanism; Surface core level shift (SCLS); Surface reconstruction}},
language = {{eng}},
month = {{10}},
publisher = {{Elsevier}},
series = {{Applied Surface Science}},
title = {{Initial oxidation of low index Mg surfaces investigated by SCLS and DFT}},
url = {{http://dx.doi.org/10.1016/j.apsusc.2024.160656}},
doi = {{10.1016/j.apsusc.2024.160656}},
volume = {{671}},
year = {{2024}},
}