Insights into triazole derivatives as potential corrosion inhibitors in CMP process: Experimental evaluation and theoretical analysis

[Display omitted] •TAZ/ATA/DAT were used as corrosion inhibitor and showed effective inhibition performance for copper in alkaline environment.•The effects of differences in molecular structure on effectiveness of inhibitors was discussed.•The adsorption behavior of inhibitor molecule on Cu-atoms surface was studied using DFT and MD studies. To avoid the excessive corrosion of copper in chemical mechanical polishing, adding corrosion inhibitors to the polishing slurry is one of the effective solutions. Triazoles and their derivatives show great potential for copper protection in various fields because of their chemical activities and limited toxicity. Here, two derivatives of 1, 2, 4-triazole, 3-amino-1,2,4-triazole, and 3,5-diamino-1,2,4-triazole as potential inhibitors for copper corrosion in an alkaline environment (pH = 9) were investigated using experimental techniques and theoretical calculations. The effects of differences in molecular structure and how they affect the interaction mechanism between the inhibitor and metal surface were analyzed. The electrochemical experiments and surface morphology of copper surface analysis proved that the studied three inhibitors acted as anodic-type inhibitors that could effectively inhibit copper corrosion and improve the surface morphology of copper. The adsorption process of three inhibitor molecules obeys the Langmuir monolayer isotherm model of copper. In addition, several adsorption properties such as electronic properties, adsorption geometries and energies, charge transfer, and kinetic process in solvent conditions were discussed using density functional theory and dynamics simulation.