Atomistic insights on enhanced passivity: DFT study of substitutional Mo on Cr2O3 and Fe2O3 surfaces - Archive ouverte HAL Access content directly
Journal Articles Corrosion Science Year : 2023

Atomistic insights on enhanced passivity: DFT study of substitutional Mo on Cr2O3 and Fe2O3 surfaces

Abstract

Substitution of a metal cation by Mo and its effects on vacancy formation on (0001)-oriented chromia and hematite surfaces were studied using DFT calculations to provide atomistic insights on the experimentally observed Mo-enhanced passivity. The substitution is favoured energetically, resulting in Mo more enriched in the Fe-rich than in the Cr-rich oxide zones in passive oxide films. The presence of substitutional Mo disfavours the formation of O vacancies and favours metal vacancies, more significantly in Fe2O3 than in Cr2O3, suggesting a prevention of passivity breakdown in chloride-rich environment and a cure of the Fe-rich weak sites of passivity by Mo.
Fichier principal
Vignette du fichier
CIMNAS Article 44_Author preprint.pdf (2.24 Mo) Télécharger le fichier
Origin : Files produced by the author(s)

Dates and versions

hal-04224716 , version 1 (02-10-2023)

Licence

Attribution - NonCommercial

Identifiers

Cite

Xian Huang, Dominique Costa, Boubakar Diawara, Vincent Maurice, Philippe Marcus. Atomistic insights on enhanced passivity: DFT study of substitutional Mo on Cr2O3 and Fe2O3 surfaces. Corrosion Science, 2023, 224, pp.111543. ⟨10.1016/j.corsci.2023.111543⟩. ⟨hal-04224716⟩
14 View
46 Download

Altmetric

Share

Gmail Facebook X LinkedIn More