DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: II. Lateral Interactions and Thermodynamic Stability

DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: II. Lateral Interactions and Thermodynamic Stability

The adsorption of imidazole, triazole, and tetrazole—used as simple models of azole corrosion inhibitors—on various Cu 2 O(111)- and Cu 2 O(110)-type surfaces was characterized using density functional theory (DFT) calculations with the focus on lateral intermolecula...

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Bibliographic Details
Main Authors: Dunja Gustinčič, Anton Kokalj
Format: Article
Language:English
Published: MDPI AG 2018-05-01
Series:Metals
Subjects:
adsorption
dissociation
Cu
copper-oxide
imidazole
triazole
tetrazole
DFT computer modeling
lateral interactions
thermodynamic stability
phase diagrams
Online Access:http://www.mdpi.com/2075-4701/8/5/311

Internet

http://www.mdpi.com/2075-4701/8/5/311

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