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

被引：22

作者：

Huang, Xian ^{[1
]}

Costa, Dominique ^{[1
]}

Diawara, Boubakar ^{[1
]}

Maurice, Vincent ^{[1
]}

Marcus, Philippe ^{[1
]}

机构：

[1] PSL Res Univ, Inst Rech Chim Paris, Chim ParisTech, Phys Chem Surfaces Grp,CNRS, 11 Rue Pierre & Marie Curie, F-75005 Paris, France

来源：

CORROSION SCIENCE | 2023年 / 224卷

基金：

欧洲研究理事会;

关键词：

(A) stainless steel; (B) DFT; (C) passive films; (C) Mo effects; (C) vacancies; SCANNING-TUNNELING-MICROSCOPY; ENERGY-ELECTRON DIFFRACTION; OXIDE SURFACES; CR2O3(0001) SURFACE; IN-SITU; ADSORPTION; HEMATITE; STM; XPS; ALPHA-FE2O3(0001);

D O I：

10.1016/j.corsci.2023.111543

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：14

共 73 条

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