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.本数据集支撑题为《涉及胺类的电催化还原条件下铜溶解现象起源》的研究论文。本研究旨在阐明电化学条件下铜（Cu）溶解的原子尺度机制，尤其针对丙酮与甲胺混合体系以及相对于可逆氢电极（Reversible Hydrogen Electrode，RHE）为-0.75 V的还原电位条件下的铜溶解过程。 本数据集对于关注电化学胺化反应、阴极降解过程以及耐用铜基阴极设计的研究人员具有重要应用价值。基于气相色谱-密度泛函理论（Gas Chromatography-Density Functional Theory，GC-DFT）计算得到的研究结论，可从基础层面理解电还原条件下胺类溶液中铜表面重构所驱动的铜溶解现象。该数据集可用于进一步探究铜电极的腐蚀机制，并助力设计更稳定高效的含胺类电化学体系。