The influence of amino and carboxyl groups on the corrosion inhibition performance of Azole inhibitors in chemical mechanical polishing processes

Abstract

Amino and carboxyl groups are two of the most common and significant functional groups in corrosion inhibitors for chemical mechanical polishing (CMP) slurries. However, previous theoretical calculations often overlook the alterations in the metal surface and inhibitors in complex slurry environments, which can lead to inaccurate predictions of corrosion inhibition performance. This present investigation focuses on 3,5-diamino-1,2,4-triazole (DAT) and 3-amino-5-carboxylic acid-1,2,4-triazole (ACT), adopting an integrated approach that combines systematic experimental studies with theoretical calculations to compare the effects of these two functional groups on corrosion inhibition performance. Rigorous modeling was employed to address the dissociation of the carboxyl groups and the changes in copper surface composition. Density functional theory (DFT) calculations were utilized to elucidate the adsorption configurations and energies of the corrosion inhibitors on copper surfaces. The results indicate that the diatomic adsorption involving deprotonated carboxyl groups are the primary factor responsible for the superior corrosion inhibition performance of ACT compared to DAT. The theoretical calculations, which align with the experimental findings, underscore the importance of rigorous modeling and provide insights for future research.