Triazole, Benzotriazole, and Naphthotriazole as Copper Corrosion Inhibitors: I. Molecular Electronic and Adsorption Properties

The gas‐phase adsorption of 1,2,3‐triazole, benzotriazole, and naphthotriazole—considered as corrosion inhibitors—on copper surfaces was studied and characterized using density functional theory (DFT) calculations. We find that the molecule–surface bond strength increases with increasing molecular s...

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Bibliographic Details
Published in:Chemphyschem 2011-12, Vol.12 (18), p.3547-3555
Main Authors: Kokalj, Anton, Kovačević, Nataša, Peljhan, Sebastijan, Finšgar, Matjaž, Lesar, Antonija, Milošev, Ingrid
Format: Article
Language:English
Subjects:
adsorption
Applied sciences
azoles
chemisorption
Chemistry
density functional calculations
Exact sciences and technology
General and physical chemistry
Metals. Metallurgy
physisorption
Surface physical chemistry
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Summary:The gas‐phase adsorption of 1,2,3‐triazole, benzotriazole, and naphthotriazole—considered as corrosion inhibitors—on copper surfaces was studied and characterized using density functional theory (DFT) calculations. We find that the molecule–surface bond strength increases with increasing molecular size, thus following the sequence: triazole
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201100537