Triazole, benzotriazole, and naphthotriazole as copper corrosion inhibitors: I. Molecular electronic and adsorption properties |
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| Authors: | Dr. Anton Kokalj Nataša Kovačević Sebastijan Peljhan Dr. Matjaž Finšgar Dr. Antonija Lesar Prof. Dr. Ingrid Milošev |
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| Affiliation: | Department of Physical and Organic Chemistry, Jo?ef Stefan Institute, Jamova 39, SI‐1000 Ljubljana (Slovenia), Fax: (+386)?1‐477‐38‐22 http://www‐k3.ijs.si/kokalj/ |
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| Abstract: | 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
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| Keywords: | adsorption azoles chemisorption density functional calculations physisorption |
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