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Theoretical Study of 3-Amino-1,2,4-Triazole and Its Protonated Analogue as Corrosion Inhibitors
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نویسنده
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Shojaie Fahimeh
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منبع
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jordan journal of chemistry - 2015 - دوره : 10 - شماره : 3 - صفحه:161 -178
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چکیده
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Quantum chemical calculations were performed on 3-amino-1,2,4-triazole (ata) which may be used as a corrosion inhibitor for austenitic stainless steel. the quantum chemical properties of ata that are most relevant to its potential action as a corrosion inhibitor have been calculated in the gas phase and in solution for comparison purposes. calculations were carried out to study the adsorption of the protonated forms of ata on metal surfaces. the molecular properties of the protonated ata species were compared to those of neutral ata to determine the preferred species that bind to the metal surface.
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کلیدواژه
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Protonated forms; 3-Amino-1 ,4-Triazole (ATA); Corrosion; Density Functional Theory (DFT)
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آدرس
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graduate university of advanced technology, Institute of Science and High Technology and Environmental Sciences, Department of Photonic, ایران
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پست الکترونیکی
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f.shojaie@kgut.ac.ir
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Authors
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