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- W3151400318 endingPage "109458" @default.
- W3151400318 startingPage "109458" @default.
- W3151400318 abstract "Density functional theory calculation was conducted to investigate the adsorption behavior and mechanism of benzotriazole (BTA) on the copper surface with the defects of vacancy, impurity, and grain boundary (GB). On the Cu (111) surface with vacancies, BTA tends to obliquely, rather than vertically, adsorb on the copper surface. The surface doped with Zn and O has stronger adsorption activity for negatively charged particles compared with the surface doped with Ni and S. For impurity and GB surface, the adsorption energy and transferred charge show that the oblique and horizontal adsorption configurations are more stable than the vertical adsorption of BTA. Our findings provide profound explanation for corrosion inhibitor protection of defective metal surface." @default.
- W3151400318 created "2021-04-13" @default.
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- W3151400318 date "2021-07-01" @default.
- W3151400318 modified "2023-10-17" @default.
- W3151400318 title "DFT study on the adsorption of deprotonated benzotriazole on the defective copper surfaces" @default.
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- W3151400318 doi "https://doi.org/10.1016/j.corsci.2021.109458" @default.
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