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Title: Atomic modeling for the initial stage of chromium passivation

Abstract

The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. In this work, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods. Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The measured limiting potentials are in reasonable agreement with passivation potentials observed via experiment.

Authors:
 [1];  [2];  [2];  [2];  [2];  [2]
  1. Univ. of Science and Technology Beijing (China); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Univ. of Science and Technology Beijing (China)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE; National Natural Science Foundation of China (NNSFC); National Key Research and Development Program of China
OSTI Identifier:
1547227
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
International Journal of Minerals, Metallurgy and Materials
Additional Journal Information:
Journal Volume: 26; Journal Issue: 6; Journal ID: ISSN 1674-4799
Publisher:
Springer Verlag
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; chromium; acid solutions; passive films; interfaces; modeling studies

Citation Formats

Zhang, Li-nan, Xiong, Xi-lin, Yan, Yu, Gao, Ke-wei, Qiao, Li-jie, and Su, Yan-jing. Atomic modeling for the initial stage of chromium passivation. United States: N. p., 2019. Web. doi:10.1007/s12613-019-1803-z.
Zhang, Li-nan, Xiong, Xi-lin, Yan, Yu, Gao, Ke-wei, Qiao, Li-jie, & Su, Yan-jing. Atomic modeling for the initial stage of chromium passivation. United States. doi:10.1007/s12613-019-1803-z.
Zhang, Li-nan, Xiong, Xi-lin, Yan, Yu, Gao, Ke-wei, Qiao, Li-jie, and Su, Yan-jing. Mon . "Atomic modeling for the initial stage of chromium passivation". United States. doi:10.1007/s12613-019-1803-z. https://www.osti.gov/servlets/purl/1547227.
@article{osti_1547227,
title = {Atomic modeling for the initial stage of chromium passivation},
author = {Zhang, Li-nan and Xiong, Xi-lin and Yan, Yu and Gao, Ke-wei and Qiao, Li-jie and Su, Yan-jing},
abstractNote = {The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. In this work, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods. Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The measured limiting potentials are in reasonable agreement with passivation potentials observed via experiment.},
doi = {10.1007/s12613-019-1803-z},
journal = {International Journal of Minerals, Metallurgy and Materials},
number = 6,
volume = 26,
place = {United States},
year = {2019},
month = {6}
}

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Works referenced in this record:

Passive films on stainless steels—chemistry, structure and growth
journal, April 2003


The impedance of chromium in the active-passive transition
journal, March 1972

  • Armstrong, R. D.; Henderson, M.; Thirsk, H. R.
  • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 35, Issue 1
  • DOI: 10.1016/S0022-0728(72)80300-0

The mechanism of atmospheric rusting and the protective amorphous rust on low alloy steel
journal, January 1974


Influence of Ti, C and N concentration on the intergranular corrosion behaviour of AISI 316Ti and 321 stainless steels
journal, April 2007


Theoretical Limits to the Anode Potential in Aqueous Mg–Air Batteries
journal, August 2015

  • Chen, Leanne D.; Nørskov, Jens K.; Luntz, Alan C.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 34
  • DOI: 10.1021/acs.jpcc.5b05677

Conduction mechanism of the anodic film on chromium in acidic sulphate solutions
journal, September 1998


Standard Electrode Potentials and Temperature Coefficients in Water at 298.15 K
journal, January 1989

  • Bratsch, Steven G.
  • Journal of Physical and Chemical Reference Data, Vol. 18, Issue 1
  • DOI: 10.1063/1.555839

An overview on the passivity of metals
journal, January 1990


The polarization behaviour of chromium in acidic sulphate solutions
journal, January 1977


Ellipsometry and Auger Analysis of Chromium Surfaces Passivated in Acidic and Neutral Aqueous Solutions
journal, January 1980

  • Seo, Masahiro
  • Journal of The Electrochemical Society, Vol. 127, Issue 9
  • DOI: 10.1149/1.2130034

Ice nanoclusters at hydrophobic metal surfaces
journal, June 2007

  • Michaelides, Angelos; Morgenstern, Karina
  • Nature Materials, Vol. 6, Issue 8
  • DOI: 10.1038/nmat1940

Effects of Cr, Cu, Ni and Ca on the corrosion behavior of low carbon steel in synthetic tap water
journal, April 2005


The electrochemistry of chromium in acidic chloride solutions: Anodic dissolution and passivation
journal, January 1991


The Corrosion Behavior of Polycrystalline and Single Crystal Chromium
journal, January 1992

  • Dobbelaar, J. A. L.
  • Journal of The Electrochemical Society, Vol. 139, Issue 3
  • DOI: 10.1149/1.2069290

Fundamental Factors in Corrosion Control
journal, April 1947


The effect of passivated potential on the passive films formed on pure chromium in borate buffer solution: Passive films formed on pure chromium
journal, November 2016

  • Jinlong, Lv; Tongxiang, Liang
  • Surface and Interface Analysis, Vol. 49, Issue 6
  • DOI: 10.1002/sia.6190

An object-oriented scripting interface to a legacy electronic structure code
journal, January 2002

  • Bahn, S. R.; Jacobsen, K. W.
  • Computing in Science & Engineering, Vol. 4, Issue 3
  • DOI: 10.1109/5992.998641

Passivity in metals and alloys
journal, January 1979


The influence of copper upon the atmospheric corrosion of iron
journal, January 1987


Al–Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory
journal, December 2014

  • Chen, Leanne D.; Nørskov, Jens K.; Luntz, Alan C.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 1
  • DOI: 10.1021/jz502422v

The Study of the Passivation Films on Fe-Cr Alloys by Modulation Spectroscopy
journal, January 1979

  • Hara, Nobuyoshi
  • Journal of The Electrochemical Society, Vol. 126, Issue 8
  • DOI: 10.1149/1.2129271

Passivation and corrosion behaviours of cobalt and cobalt–chromium–molybdenum alloy
journal, September 2007


Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory
journal, January 2007

  • Karlberg, G. S.; Rossmeisl, J.; Nørskov, J. K.
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 37
  • DOI: 10.1039/b705938h

Effect of alloying Cu on the corrosion resistance of stainless steels in chloride media
journal, November 2001


Surface Composition of Stainless Steels during Anodic Dissolution and Passivation Studied by ESCA
journal, January 1985

  • Olefjord, I.
  • Journal of The Electrochemical Society, Vol. 132, Issue 12
  • DOI: 10.1149/1.2113683

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments
journal, May 2017


Effect of oxide grain structure on the high-temperature oxidation of Cr
journal, October 1975


Mechanism of anodic dissolution of iron-chromium alloys investigated by electrode impedances—I. Experimental results and reaction model
journal, September 1986


Effect of Co and Ni on the corrosion behavior of low alloy steels in wet/dry environments
journal, September 2000


Impedance Measurements and Analysis of the Corrosion of Chromium
journal, January 1990

  • Dobbelaar, J. A. L.
  • Journal of The Electrochemical Society, Vol. 137, Issue 7
  • DOI: 10.1149/1.2086861

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999


An Electrochemical and X-Ray Photoelectron Spectroscopy Study of the Passive State of Chromium
journal, January 1992

  • Moffat, T. P.
  • Journal of The Electrochemical Society, Vol. 139, Issue 7
  • DOI: 10.1149/1.2069514

First principles investigation of zinc-anode dissolution in zinc–air batteries
journal, January 2013

  • Siahrostami, Samira; Tripković, Vladimir; Lundgaard, Keld T.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 17
  • DOI: 10.1039/c3cp50349f

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT
journal, January 2008

  • Hansen, Heine A.; Rossmeisl, Jan; Nørskov, Jens K.
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 25
  • DOI: 10.1039/b803956a

XPS and STM Investigation of the Passive Film Formed on Cr(110) Single-Crystal Surfaces
journal, January 1994

  • Maurice, V.
  • Journal of The Electrochemical Society, Vol. 141, Issue 11
  • DOI: 10.1149/1.2059274

Passivity of chromium in sulphuric acid solutions
journal, October 1993


Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Materials science: Share corrosion data
journal, November 2015

  • Li, Xiaogang; Zhang, Dawei; Liu, Zhiyong
  • Nature, Vol. 527, Issue 7579
  • DOI: 10.1038/527441a

In situ Scanning Tunneling Microscopy Study of the Structure of the Hydroxylated Anodic Oxide Film Formed on Cr(110) Single-Crystal Surfaces
journal, September 1999

  • Zuili, D.; Maurice, V.; Marcus, P.
  • The Journal of Physical Chemistry B, Vol. 103, Issue 37
  • DOI: 10.1021/jp9911088

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

  • Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
  • DOI: 10.1021/jp047349j

Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)
journal, November 2006

  • Rossmeisl, Jan; Nørskov, Jens K.; Taylor, Christopher D.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 43
  • DOI: 10.1021/jp0631735

The anodic dissolution and passivation of NiCrFe alloys studied by ESCA
journal, May 1992


Effect of Chromium Content on Corrosion Behaviors of Fe-9Al-30Mn-(3,5,6.5,8)Cr-1C Alloys
journal, January 2007


Passive and transpassive films on FeCr alloys in acid and neutral solutions
journal, January 1980


The passive state of stainless steels
journal, January 1980


Inhibition of corrosion of steels with the exploitation of conducting polymers
journal, March 1996


The effect of crystallographic orientation on the active corrosion of pure magnesium
journal, March 2008


Li–O 2 Kinetic Overpotentials: Tafel Plots from Experiment and First-Principles Theory
journal, January 2013

  • Viswanathan, V.; Nørskov, J. K.; Speidel, A.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 4
  • DOI: 10.1021/jz400019y

Anodic dissolution of chromium in acidic sulphate solutions
journal, June 1985