Revealing the inner rules of PREN from electronic aspect by first-principles calculations

Dihao Chen; Chaofang Dong; Yuan Ma; Yucheng Ji; Lei Gao; Xiaogang Li

doi:10.1016/j.corsci.2021.109561

Revealing the inner rules of PREN from electronic aspect by first-principles calculations

Dihao Chen
, Chaofang Dong^*
, Yuan Ma
, Yucheng Ji
, Lei Gao
, Xiaogang Li

^*Corresponding author for this work

University of Science and Technology Beijing

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

Abstract

This study provides insight into the empirical PREN formula by studying the effects of alloying elements (Cr, Mo, N, Ti) on the surface acidity and electronic structures of α-Fe₂O₃. Incorporation of Cr, Mo and N into α-Fe₂O₃ (0001) surface can weaken the surface acidity and reduce the susceptibility to Cl⁻, while the influence of Ti is opposite. The doped N into α-Fe₂O₃ behaves as an acceptor and lowers the concentration of electron carriers due to compensation. A negatively-charged center has formed to repel Cl⁻ after the compensation and ionization of acceptor. The mechanism of pitting resistance improving by Cr, Mo or N is proposed.

Original language	English
Article number	109561
Journal	Corrosion Science
Volume	189
DOIs	https://doi.org/10.1016/j.corsci.2021.109561
State	Published - 15 Aug 2021
Externally published	Yes

Keywords

A. Stainless steel
B. Modelling studies
C. Passive films
C. Pitting corrosion

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10.1016/j.corsci.2021.109561

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title = "Revealing the inner rules of PREN from electronic aspect by first-principles calculations",

abstract = "This study provides insight into the empirical PREN formula by studying the effects of alloying elements (Cr, Mo, N, Ti) on the surface acidity and electronic structures of α-Fe2O3. Incorporation of Cr, Mo and N into α-Fe2O3 (0001) surface can weaken the surface acidity and reduce the susceptibility to Cl−, while the influence of Ti is opposite. The doped N into α-Fe2O3 behaves as an acceptor and lowers the concentration of electron carriers due to compensation. A negatively-charged center has formed to repel Cl− after the compensation and ionization of acceptor. The mechanism of pitting resistance improving by Cr, Mo or N is proposed.",

keywords = "A. Stainless steel, B. Modelling studies, C. Passive films, C. Pitting corrosion",

author = "Dihao Chen and Chaofang Dong and Yuan Ma and Yucheng Ji and Lei Gao and Xiaogang Li",

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year = "2021",

month = aug,

day = "15",

doi = "10.1016/j.corsci.2021.109561",

language = "英语",

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journal = "Corrosion Science",

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TY - JOUR

T1 - Revealing the inner rules of PREN from electronic aspect by first-principles calculations

AU - Chen, Dihao

AU - Dong, Chaofang

AU - Ma, Yuan

AU - Ji, Yucheng

AU - Gao, Lei

AU - Li, Xiaogang

PY - 2021/8/15

Y1 - 2021/8/15

N2 - This study provides insight into the empirical PREN formula by studying the effects of alloying elements (Cr, Mo, N, Ti) on the surface acidity and electronic structures of α-Fe2O3. Incorporation of Cr, Mo and N into α-Fe2O3 (0001) surface can weaken the surface acidity and reduce the susceptibility to Cl−, while the influence of Ti is opposite. The doped N into α-Fe2O3 behaves as an acceptor and lowers the concentration of electron carriers due to compensation. A negatively-charged center has formed to repel Cl− after the compensation and ionization of acceptor. The mechanism of pitting resistance improving by Cr, Mo or N is proposed.

AB - This study provides insight into the empirical PREN formula by studying the effects of alloying elements (Cr, Mo, N, Ti) on the surface acidity and electronic structures of α-Fe2O3. Incorporation of Cr, Mo and N into α-Fe2O3 (0001) surface can weaken the surface acidity and reduce the susceptibility to Cl−, while the influence of Ti is opposite. The doped N into α-Fe2O3 behaves as an acceptor and lowers the concentration of electron carriers due to compensation. A negatively-charged center has formed to repel Cl− after the compensation and ionization of acceptor. The mechanism of pitting resistance improving by Cr, Mo or N is proposed.

KW - A. Stainless steel

KW - B. Modelling studies

KW - C. Passive films

KW - C. Pitting corrosion

UR - https://www.scopus.com/pages/publications/85106614256

U2 - 10.1016/j.corsci.2021.109561

DO - 10.1016/j.corsci.2021.109561

M3 - 文章

AN - SCOPUS:85106614256

SN - 0010-938X

VL - 189

JO - Corrosion Science

JF - Corrosion Science

M1 - 109561

ER -

Revealing the inner rules of PREN from electronic aspect by first-principles calculations

Abstract

Keywords

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