Dispersive adsorption of Xylopia aethiopica constituents on carbon steel in acid-chloride medium: A combined experimental and theoretical approach

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	Dispersive adsorption of Xylopia aethiopica constituents on carbon steel in acid-chloride medium: A combined experimental and theoretical approach
	Njoku, DI; Li, Y; Lgaz, H; Oguzie, EE; Li, Y (reprint author), Chinese Acad Sci, Inst Met Res, Lab Corros & Protect, 62 Wencui Rd, Shenyang 110016, Liaoning, Peoples R China.
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2018
卷号	249 页码:371-388
关键词	Materials Protection Corrosion Kola-nitida Extract m Hcl Medium Mild-steel Hydrochloric-acid Sulfuric-acid Natural-products Inhibition Performance Electronic-structure H2so4 Solutions
ISSN号	0167-7322
英文摘要	Ethanol extract of Xylopia aethiopica pod was investigated as a green corrosion inhibitor for the protection of Q235 carbon steel in 0.25 M H2SO4 + 0.5 M NaCI solution using a combined experimental, density functional study (DFT) and molecular dynamic simulations (MDS). The nature of organic species present in the extract was assessed using combined gas chromatography-mass spectrometry (GC-MS) and Fourier transform infrared spectroscopy (FTIR). Gravimetric data showed that the corrosion mitigating efficacy increased with extract concentration but decreased only slightly over prolonged exposure. Electrochemical impedance spectroscopy (EIS) and water contact angle goniometer results revealed, adsorption of organic species from the extract on the steel surface, while potentiodynamic polarization (PDP) results revealed a potential dependent adsorption desorption of the inhibiting species with the potential of unpolarizability around 100 mV versus Ecorr. The physical protective effects of the adsorbed extract constituents were confirmed by various advanced surface microscopy examinations. Density functional theory calculations and molecular dynamics simulations (MDS) were undertaken to describe the electronic and adsorption properties of the individual extract active constituents including the synergistic/dispersive interactive effects of the multiple adsorptions of the various active constituents in the inhibitor film on the iron surface. (C) 2017 Published by Elsevier B.V.; Ethanol extract of Xylopia aethiopica pod was investigated as a green corrosion inhibitor for the protection of Q235 carbon steel in 0.25 M H2SO4 + 0.5 M NaCI solution using a combined experimental, density functional study (DFT) and molecular dynamic simulations (MDS). The nature of organic species present in the extract was assessed using combined gas chromatography-mass spectrometry (GC-MS) and Fourier transform infrared spectroscopy (FTIR). Gravimetric data showed that the corrosion mitigating efficacy increased with extract concentration but decreased only slightly over prolonged exposure. Electrochemical impedance spectroscopy (EIS) and water contact angle goniometer results revealed, adsorption of organic species from the extract on the steel surface, while potentiodynamic polarization (PDP) results revealed a potential dependent adsorption desorption of the inhibiting species with the potential of unpolarizability around 100 mV versus Ecorr. The physical protective effects of the adsorbed extract constituents were confirmed by various advanced surface microscopy examinations. Density functional theory calculations and molecular dynamics simulations (MDS) were undertaken to describe the electronic and adsorption properties of the individual extract active constituents including the synergistic/dispersive interactive effects of the multiple adsorptions of the various active constituents in the inhibitor film on the iron surface. (C) 2017 Published by Elsevier B.V.
学科主题	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
资助机构	Institute of Metal Research, Chinese Academy of Sciences (IMR-CAS); University of Chinese Academy of Sciences (UCAS); National Natural Science Foundation of China-International Cooperation and Exchange Program [2015PT005]
公开日期	2018-06-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79604]
专题	金属研究所_中国科学院金属研究所
通讯作者	Li, Y (reprint author), Chinese Acad Sci, Inst Met Res, Lab Corros & Protect, 62 Wencui Rd, Shenyang 110016, Liaoning, Peoples R China.
推荐引用方式 GB/T 7714	Njoku, DI,Li, Y,Lgaz, H,et al. Dispersive adsorption of Xylopia aethiopica constituents on carbon steel in acid-chloride medium: A combined experimental and theoretical approach[J]. JOURNAL OF MOLECULAR LIQUIDS,2018,249:371-388.
APA	Njoku, DI,Li, Y,Lgaz, H,Oguzie, EE,&Li, Y .(2018).Dispersive adsorption of Xylopia aethiopica constituents on carbon steel in acid-chloride medium: A combined experimental and theoretical approach.JOURNAL OF MOLECULAR LIQUIDS,249,371-388.
MLA	Njoku, DI,et al."Dispersive adsorption of Xylopia aethiopica constituents on carbon steel in acid-chloride medium: A combined experimental and theoretical approach".JOURNAL OF MOLECULAR LIQUIDS 249(2018):371-388.