Initial oxidation of low index Mg surfaces investigated by SCLS and DFT
Artikel i vetenskaplig tidskrift, 2024

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.

Density functional theory (DFT)

Surface reconstruction

Surface core level shift (SCLS)

Oxidation mechanism

Magnesium oxidation

Författare

Zhe Xing

Lunds tekniska högskola

Mattia Fanetti

University of Nova Gorica

Sandra Gardonio

University of Nova Gorica

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap, Kvantkomponentfysik

Dmytro Orlov

Lunds tekniska högskola

Applied Surface Science

0169-4332 (ISSN)

Vol. 671 160656

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Vetenskapsrådet (VR) (2020-04997), 2021-01-01 -- 2024-12-31.

Ämneskategorier

Materialkemi

Styrkeområden

Materialvetenskap

DOI

10.1016/j.apsusc.2024.160656

Mer information

Senast uppdaterat

2024-08-07