电池回收：耦合扩散-反应动力学与薄膜钝化的LiCoO₂浸出机理建模
Battery Recycling: Mechanistic Modelling of LiCoO$_2$ Leaching with Coupled Diffusion-Reaction Kinetics and Film Passivation
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中文总结 AI 辅助
本研究开发了耦合扩散-反应动力学与薄膜钝化的LiCoO₂浸出机理模型，经多组酸与H₂O₂浓度实验验证，可用于电池回收的锂钴浸出过程，且可扩展至其他相关体系。
中文摘要 AI 辅助
我们开发了一种用于LiCoO₂酸性还原浸出过程中锂和钴回收的新型机理模型。该体系以HCl为酸、H₂O₂为还原剂。模型跟踪LiCoO₂（LCO）的转化、颗粒半径、酸、H₂O₂、Co₃O₄薄膜的形成-溶解动态、薄膜厚度、锂和钴的回收率以及O₂的物质的量。我们引入了薄膜钝化效应以解释无H₂O₂时回收率降低的现象。我们在三种酸浓度（0.5 M、1.5 M和2.5 M）以及四种H₂O₂浓度（0%、0.2%、0.4%和0.6%（v/v））下，将模型与文献报道的锂和钴回收实验数据进行了验证。该模型在0.5 M和1.5 M HCl、H₂O₂浓度为0%和0.6%时表现合理；在2.5 M HCl中，存在H₂O₂时模型预测值偏高，而在H₂O₂为0%时表现良好。我们提出了模型进一步改进的途径。该首次报道的包含完整方程、参数和变量的浸出综合机理建模框架，可扩展至其他正极化学体系及酸性还原浸出系统。
英文摘要
We developed a new mechanistic model for lithium and cobalt recovery during acidic-reductive leaching from LiCoO$_2$. The system considers HCl as an acid and H$_2$O$_2$ as a reducing agent. The model tracks conversion of LCO, the particle radius, the acid, H$_2$O$_2$, formation-dissolution dynamics of Co$_3$O$_4$ film, the film thickness, recovery of lithium and cobalt, and moles of O$_2$. We introduced the film passivation effects for reduced recovery in the absence of H$_2$O$_2$. We validated the model against the experimental data of recovered Li and Co reported in literature at three acid concentrations (0.5 M, 1.5 M, and 2.5 M) and four H$_2$O$_2$ concentrations (0%, 0.2%, 0.4%, and 0.6% (v/v)). The model works reasonably well at 0.5 M and 1.5 M HCl for the 0% and 0.6% concentrations of H$_2$O$_2$. At 2.5 M HCl, the model over-predicts the data in the presence of H$_2$O$_2$, while it works well at 0% H$_2$O$_2$. We suggest pathways for further improvements in the model. The comprehensive mechanistic modelling framework for the leaching with a full list of the equations, the parameters, and the variables, reported for the first time, can be extended to other cathode chemistries and acid-reductive leaching systems.
