DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding
The adsorption of three simple azole molecules—imidazole, triazole, and tetrazole—and Cl on various sites of several Cu 2 O(111)- and Cu 2 O(110)-type surfaces, including Cu and O vacancies, was characterized using density functional theory (DFT) calculations; the t...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-05-01
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| Series: | Metals |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2075-4701/8/5/310 |