Data for the paper, Origin of copper dissolution in electrocatalytic reduction conditions involving amines

This dataset supports the paper titled "Origin of copper dissolution in electrocatalytic reduction conditions involving amines" The study aims to elucidate the atomic-scale mechanism of copper (Cu) dissolution under electrochemical conditions, particularly in the presence of acetone and methylamine mixtures, and under reductive potential conditions (-0.75V vs RHE). 

Usage: This dataset is valuable for researchers focusing on electrochemical amination, cathode degradation processes, and the design of durable Cu-based cathodes. The insights from the GC-DFT calculations provide a fundamental understanding of Cu dissolution facilitated by surface restructuring in amine solutions under electroreduction conditions. The data can be used to further explore the mechanisms of Cu electrode corrosion and to design more stable and efficient electrochemical systems involving amines.