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DFT study of imidazoles adsorption on the grain boundary of Cu (100) surface
- Source :
- Corrosion Science. 137:33-42
- Publication Year :
- 2018
- Publisher :
- Elsevier BV, 2018.
-
Abstract
- Density functional theory was used to investigate the adsorption of imidazole (IMD), benzotriazole (BTAH) and 2-mercaptobenzoxazole (MBO) on the grain boundary (GB) of Cu (100) surface. Results show that molecules prefer to adsorb on the grain boundary with the larger distortion degree and more adsorption sites. The main interaction of molecules and grain boundary is chemisorption through C, N, S Cu bonds in both perpendicular and parallel modes. Hydrogen bonds and the lateral dipole-dipole interactions are also found. Based on the adsorption behaviour, the coverage effect and charge redistribution might be two possible inhibition mechanisms of inhibitor molecules.
- Subjects :
- Materials science
Benzotriazole
Hydrogen bond
General Chemical Engineering
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
chemistry.chemical_compound
Crystallography
Adsorption
chemistry
Chemisorption
Imidazole
Molecule
General Materials Science
Density functional theory
Grain boundary
0210 nano-technology
Subjects
Details
- ISSN :
- 0010938X
- Volume :
- 137
- Database :
- OpenAIRE
- Journal :
- Corrosion Science
- Accession number :
- edsair.doi...........21891c4b5d07d076f79434b4809e6e78
- Full Text :
- https://doi.org/10.1016/j.corsci.2018.03.009