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
	1998
发表期刊	Acta Chimica Sinica
ISSN	0567-7351
卷号	56 期号:11 页码:1055-1062
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.
部门归属	chinese acad sci, inst corros & protect met, state key lab corros & protect, shenyang 110015, peoples r china. liaoning univ, dept chem, shenyang 110036, peoples r china.;yan, lj (reprint author), chinese acad sci, inst corros & protect met, state key lab corros & protect, shenyang 110015, peoples r china
关键词	H2s Iron Corrosion Behavior Cndo/2 Microscopic Mechanism Polymers
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WOS记录号	WOS:000077372200003
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/37842
专题	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.