CNDO/2 study on the action of hydrogen sulfide in the corrosion of iron in sulfuric acid solution

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	CNDO/2 study on the action of hydrogen sulfide in the corrosion of iron in sulfuric acid solution
	L. J. Yan ; L. Niu ; H. C. Lin ; W. T. Wu ; S. Z. Liu
刊名	Acta Chimica Sinica
	1998
卷号	56 期号:11 页码:1055-1062
关键词	H2S iron corrosion behavior CNDO/2 microscopic mechanism polymers
ISSN号	0567-7351
中文摘要	The electrochemical behavior of iron in H2S - containing H2SO4 solutions has been studied by polarization curve method. The stable adsorption orientation and optimal adsorption distance of H2S and HS- on the crystal plane of iron at cathodic and anodic potential were determined by CNDO/2 method. By calculating the total energy, binding energy and net charge distribution of the absorptives, the adsorption behavior of H2S and HS- on the crystal plane of iron and the bonding state between iron and H2S/HS- at cathodic and anodic potential have been investigated. The following were inferred from the above results. At anodic potential, the adsorption of large amounts of HS- on the crystal plane of iron in parallel direction through sulfur atom, which transferred the most of negative charge from HS-, promoted the dissolution of iron. While at cathodic potential, the adsorption of small amounts of H2S on the crystal plane of iron in parallel direction through hydrogen atom and the negative charge transfer from iron to hydrogen atom in H2S interacting with iron promoted the evolution of hydrogen. The experimental results are satisfactorily explained with the above theoretical calculation.
原文出处	://WOS:000077372200003
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/37842]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	L. J. Yan,L. Niu,H. C. Lin,et al. CNDO/2 study on the action of hydrogen sulfide in the corrosion of iron in sulfuric acid solution[J]. Acta Chimica Sinica,1998,56(11):1055-1062.
APA	L. J. Yan,L. Niu,H. C. Lin,W. T. Wu,&S. Z. Liu.(1998).CNDO/2 study on the action of hydrogen sulfide in the corrosion of iron in sulfuric acid solution.Acta Chimica Sinica,56(11),1055-1062.
MLA	L. J. Yan,et al."CNDO/2 study on the action of hydrogen sulfide in the corrosion of iron in sulfuric acid solution".Acta Chimica Sinica 56.11(1998):1055-1062.