Oxygen Reduction Reaction on Metal-Terminated MnCr(2)O(4) Nano-octahedron Catalyzing MnS Dissolution in an Austenitic Stainless Steel

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	Oxygen Reduction Reaction on Metal-Terminated MnCr(2)O(4) Nano-octahedron Catalyzing MnS Dissolution in an Austenitic Stainless Steel
	Y. J. Wang; P. Hu; X. L. Ma
	2011
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	115 期号:10 页码:4127-4133
摘要	To understand pitting corrosion in stainless steel is very important, and a recent work showed that the MnS dissolution catalyzed by MnCr(2)O(4){111} is a starting point of pit g. This demonstrates the need to understand the oxygen reduction reaction (ORR) on MnCr(2)O(4){111}, which is the other half-reaction to complete pitting corrosion. In this study, the adsorption behaviors of all oxygen-containing species on MnCr(2)O(4){111}, which has several possible terminations, are explored via density functional theory calculations. It is found that O(2) adsorbs on MnCr(2)O(4){111) surfaces very strongly. Many possible reactions are investigated and the favored reaction mechanism of ORR is determined. The interactions between O(2) and H(2)O 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 MnCr(2)O(4){111} surfaces.
部门归属	[hu, p.] queens univ belfast, sch chem & chem engn, belfast bt9 5ag, antrim, north ireland. [wang, y. j.; ma, x. l.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;hu, p (reprint author), queens univ belfast, sch chem & chem engn, belfast bt9 5ag, antrim, north ireland;p.hu@qub.ac.uk xlma@imr.ac.cn
关键词	Density-functional Theory Pitting Corrosion Electrochemical-behavior Sulfide Inclusions Molecular-dynamics Water Formation Initiation Surfaces Pt(111) Electroreduction
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30760
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. J. Wang,P. Hu,X. L. Ma. Oxygen Reduction Reaction on Metal-Terminated MnCr(2)O(4) Nano-octahedron Catalyzing MnS Dissolution in an Austenitic Stainless Steel[J]. Journal of Physical Chemistry C,2011,115(10):4127-4133.
APA	Y. J. Wang,P. Hu,&X. L. Ma.(2011).Oxygen Reduction Reaction on Metal-Terminated MnCr(2)O(4) Nano-octahedron Catalyzing MnS Dissolution in an Austenitic Stainless Steel.Journal of Physical Chemistry C,115(10),4127-4133.
MLA	Y. J. Wang,et al."Oxygen Reduction Reaction on Metal-Terminated MnCr(2)O(4) Nano-octahedron Catalyzing MnS Dissolution in an Austenitic Stainless Steel".Journal of Physical Chemistry C 115.10(2011):4127-4133.

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