Please use this identifier to cite or link to this item:
Full metadata record
DC FieldValueLanguage
dc.contributor.authorJohn, Sam-
dc.contributor.authorJoseph, Abraham-
dc.identifier.issn0975-0991 (Online); 0971-457X (Print)-
dc.description.abstractThe present paper reports study on the inhibition of mild steel in 0.5 M HCl with different concentrations of substituted 1,2,4-triazoles using conventional weight loss method, potentiodynamic polarization studies, linear polarization studies, electrochemical impedance spectroscopy and quantum chemical calculations. The theoretical study has been initiated using density functional theory at the B3LYP/6-31G (d) level in order to elucidate the inhibition efficiencies and reactive sites of these inhibitor molecules. The efficiencies of corrosion inhibitors and the global chemical reactivity relate to some parameters, such as EHOMO, ELUMO, gap energy (ΔE), electronegativity (χ), global hardness (η) and the fraction of electrons transferred from inhibitor molecule to the metal atom (ΔN). The calculated results are in good agreement with the experimental data on the whole. In addition, the local reactivity has been analyzed through the Fukui function and condensed softness indices. Results show that the corrosion rate decreases and inhibition efficiency increases with inhibitor concentration. The results of polarization studies reveal that the additive acts as a mixed type inhibitor. The surface adsorption of inhibitor molecules decreases the double layer capacitance and increases the polarization resistance.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJCT Vol.19(3) [May 2012]en_US
dc.subjectCorrosion inhibitorsen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectrochemical parametersen_US
dc.subjectFukui functionen_US
dc.subjectSoftness indicesen_US
dc.titleTheoretical and electrochemical studies on the effect of substitution on 1, 2, 4- triazole towards mild steel corrosion inhibition in hydrochloric aciden_US
Appears in Collections:IJCT Vol.19(3) [May 2012]

Files in This Item:
File Description SizeFormat 
IJCT 19(3) 195-204.pdf455.18 kBAdobe PDFView/Open

Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.