Proposing a new complexing agent for cyanide-free silver electroplating through a comprehensive computational study of dimethyl hydantoin

Abstract

ABSTRACT A computational study is employed to provide an insight view of the behaviour and function of the complexing agents for environmental friendly silver electroplating. The electronic properties of the complexing agents in the gas and aqueous phase, as well as their silver complexes, interactions of them with the silver surface, and lateral interactions with each other, were explored using density functional theory (DFT). Also, molecular dynamics (MD) simulation were carried out to consider the solvent effects and more complexing agent molecules in the cyanide-free silver electroplating process. A complete investigation with details has been performed on 5,5-dimethyl hydantoin (DMH), which was introduced as a proper complexing agent. Then based on the quantum chemical calculations and MD simulation parameters, it was concluded that the proposed 5,5-dimethyl-2,4-dithio-hydantoin (DMDTH) with better performance could be promising as a proper complexing agent for silver electroplating. In this study, different computational methods have been used for a more accurate prediction of efficient complexing agents.