Understanding corrosion inhibition mechanisms-experimental and theoretical approach

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	Understanding corrosion inhibition mechanisms-experimental and theoretical approach
	E. E. Oguzie; Y. Li; S. G. Wang; F. H. Wang
	2011
发表期刊	Rsc Advances
ISSN	2046-2069
卷号	1 期号:5 页码:866-873
摘要	We describe a combined electrochemical and first principle density functional study to probe the corrosion inhibiting and adsorption behavior of methionine (Met) and phenylalanine (Phe) on polycrystalline and nanocrystalline iron in acid media. Met functioned as a better inhibitor for both Fe microstructures, and was more favorably adsorbed on the nanocrystalline surface. The nanocrystalline surface however diminished adsorption of Phe. The comparable values of our computed physisorption energies (-94.2 kcal mol(-1) and -86.6 kcal mol(-1) for Phe and Met respectively) as well as the stable adsorption orientations of both molecules on Fe suggest a controlling influence of a soft epitaxial adsorption mechanism in which C, N, O, S atoms of the molecules align with epitaxial grooves on the Fe lattice. The significant contribution of physisorptive interactions also correlates with the similarity in experimental inhibition efficiencies on polycrystalline Fe (Phe = 73% and Met = 82%), though for Met the thiol group imparts an added ability for covalent interaction with Fe, which accounts for the higher efficiency. Furthermore, we have related the diminished inhibition efficiency of Phe on the nanocrystalline Fe surface to disruption of the epitaxial patterns on the lattice as the surface becomes increasingly defective, leading to weaker adsorption. The improved efficiency of Met on the nanocrystalline surface is related to scaling up of the covalent interactions around defect sites. Our theoretical conclusions are validated by the consistency with our experimental findings.
部门归属	[oguzie, emeka e.; li, ying; wang, fuhui] chinese acad sci, inst met res, state key lab corros & protect, shenyang 110016, peoples r china. [oguzie, emeka e.] fed univ technol owerri, dept chem, electrochem & mat sci res lab, pmb 1526, owerri, nigeria. [wang, sheng g.] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [wang, sheng g.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;oguzie, ee (reprint author), chinese acad sci, inst met res, state key lab corros & protect, 62 wencui rd, shenyang 110016, peoples r china;emekaoguzie@gmail.com liying@imr.ac.cn
关键词	Universal Force-field Mild-steel Corrosion Molecular-structure Organic-compounds Sulfuric-acid Carbon-steel Simulation Copper Iron Dft
URL	查看原文
WOS记录号	WOS:000295870100020
引用统计	被引频次：103[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30605
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	E. E. Oguzie,Y. Li,S. G. Wang,et al. Understanding corrosion inhibition mechanisms-experimental and theoretical approach[J]. Rsc Advances,2011,1(5):866-873.
APA	E. E. Oguzie,Y. Li,S. G. Wang,&F. H. Wang.(2011).Understanding corrosion inhibition mechanisms-experimental and theoretical approach.Rsc Advances,1(5),866-873.
MLA	E. E. Oguzie,et al."Understanding corrosion inhibition mechanisms-experimental and theoretical approach".Rsc Advances 1.5(2011):866-873.

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