Understanding the adsorption of a benzotriazole derivative on Cu (111) surface: A DFT and MD investigation
Abstract
Copper is an important industrial material. Adding organic compounds have proved to be very efficient for copper protection. However, an atomic-level insight into the adsorption and inhibition mechanism is still lacked. In this work, the adsorption of a benzotriazole derivative (BTD for short) on Cu (111) surface has been studied by density functional theory (DFT) and molecular dynamics (MD) methods. Some salient parameters such as adsorption energy, charge density difference, and density of states were detailed described. The MD simulation indicates that the adsorption process of BTD on copper surface is very fast. The findings will contribute to the understanding of the anticorrosive mechanism of similar organic inhibitors.
- Publication:
-
2016 International Conference on Materials Science, ReSource and Environmental Engineering
- Pub Date:
- January 2017
- DOI:
- 10.1063/1.4971895
- Bibcode:
- 2017AIPC.1794b0013G