Oxygen Reduction Reaction on Metal-Terminated MnCr2O4 Nano-octahedron Catalyzing MnS Dissolution in an Austenitic Stainless Steel

Y. J. Wang, P. Hu*, X. L. Ma

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

To understand pitting corrosion in stainless steel is very important, and a recent work showed that the MnS dissolution catalyzed by MnCr2O4{111} is a starting point of pit g. This demonstrates the need to understand the oxygen reduction reaction (ORR) on MnCr2O4{111}, which is the other half-reaction to complete pitting corrosion. In this study, the adsorption behaviors of all oxygen-containing species on MnCr2O4{111}, which has several possible terminations, are explored via density functional theory calculations. It is found that O-2 adsorbs on MnCr2O4{111) surfaces very strongly. Many possible reactions are investigated and the favored reaction mechanism of ORR is determined. The interactions between O-2 and H2O on the two metal-terminated MriCr(2)O(4){111} are found to be different according to the atomic configurations of the two surfaces. All the calculated results suggest that ORR can readily occur on the MnCr2O4{111} surfaces.

Original languageEnglish
Pages (from-to)4127-4133
Number of pages7
JournalJournal of Physical Chemistry C
Volume115
Issue number10
DOIs
Publication statusPublished - 17 Mar 2011

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • PITTING CORROSION
  • ELECTROCHEMICAL-BEHAVIOR
  • SULFIDE INCLUSIONS
  • MOLECULAR-DYNAMICS
  • WATER FORMATION
  • INITIATION
  • SURFACES
  • PT(111)
  • ELECTROREDUCTION

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