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, SCu 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
