DFT study on the adsorption of deprotonated benzotriazole on the defective copper surfaces

Published on Jul 1, 2021in Corrosion Science6.479
· DOI :10.1016/J.CORSCI.2021.109458
Fengting Li , Zhikun Wang8
Estimated H-index: 8
(China University of Petroleum)
+ 4 AuthorsSongqing Hu15
Estimated H-index: 15
(China University of Petroleum)
Sources
Abstract
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.
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