Data set: Modeling of Magnesium Intercalation into Chevrel Phase Mo6S8: Report on improved cell design.

Dataset of the continuum simulations generated and used within the paper "Modeling of Magnesium Intercalation into Chevrel Phase Mo6S8: Report on improved cell design", published in Batteries & Supercaps (2023, 6 (5), e202200562, DOI: 10.1002/batt.202200562). A good understanding of the limiting processes in rechargeable magnesium batteries is key to develop novel highcapacity/high-voltage cathode materials. Thereby, the performance of magnesiumion batteries can strongly depend on the morphology of the intercalation cathode. Moreover, high mass loadings are essential for commercialization. In this work the influence of different mass loadings are studied in addition to the impact of the particle size distribution of the active material. Therefore, a detailed continuum model is developed, which is able to describe the complex intercalation of magnesium into a Chevrel phase (CP) cathode. The model considers the thermodynamics, kinetics and interplay of the two energetically different intercalation sites of Mo6S8, which results from its unique crystal structure, as well as the impact of the desolvation on the electrochemical reactions and possible ion agglomeration. Ideal combinations of mass loading and electrolyte concentration as well as the desired CP particle size are determined for the state-of-the-art magnesium tetrakis(hexafluoroisopropyloxy)borate Mg[B(hfip)4]2 electrolyte.本数据集为发表于《Batteries & Supercaps》2023年第6卷第5期、论文编号e202200562、DOI为10.1002/batt.202200562的论文《Chevrel相Mo6S8的镁插层建模：电池设计优化报告》中生成并使用的连续介质模拟数据集。 可充电镁电池极限过程的深入认知，是开发新型高容量、高电压正极材料的核心前提。镁离子电池的性能在极大程度上取决于插层正极的形貌，而高质量负载量亦是其商业化的必要条件。本研究不仅考察了活性材料粒径分布的影响，同时分析了不同质量负载量的作用机制。为此，研究人员构建了一套精细的连续介质模型，可精准描述镁在Chevrel相（Chevrel Phase, CP）Mo6S8正极中的复杂插层过程。该模型涵盖了热力学、动力学过程，以及Mo6S8因独特晶体结构所形成的两种能量迥异的插层位点间的相互作用；同时还考量了脱溶剂化效应对电化学反应的影响，以及可能发生的离子团聚现象。基于当前主流的四(六氟异丙氧基)硼酸镁Mg[B(hfip)4]2电解质体系，本研究确定了质量负载量与电解质浓度的最优组合，以及适配的Chevrel相颗粒尺寸。