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Triazole, Benzotriazole, and Naphthotriazole as Copper Corrosion Inhibitors: I. Molecular Electronic and Adsorption Properties
Author(s) -
Kokalj Anton,
Kovačević Nataša,
Peljhan Sebastijan,
Finšgar Matjaž,
Lesar Antonija,
Milošev Ingrid
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100537
Subject(s) - electronegativity , benzotriazole , chemistry , adsorption , copper , molecule , computational chemistry , density functional theory , inorganic chemistry , chemical physics , organic chemistry
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