Source Data: Mechanism and Mitigation of Stainless Steel Dissolution in LiFSI based Lithium Ion Battery Electrolytes

This is the 4th version source data for the paper: Mechanism and Mitigation of Stainless Steel Dissolution in LiFSI based Lithium Ion Battery ElectrolytesUpdates compared to 3rd version: change the optimized DFT structures (LiCl_Fe2O3_opt.vasp, LiDFOB_Fe2O3_opt.vasp, LiFSI_Fe2O3_opt.vasp) from 1_structure_generation.zip to 3_VASP_calculation.zip to avoid missleading.The source data is merged into an Excel file, which includes the original data for the figures shown in the main text and supplementary information.In addition, the most relevant files to reproduce the DFT calculations/MD simulations are also provided. The computational DFT/MD workflow consists of the following steps: 1. The initial CONTCAR structure (first folder) was based on the experimental structure of Fe2O3 optimized by DFT (no adsorbed ions). This file is converted by the Python script, which can be called via python vasp2groions.py CONTCAR LiFSI.pdb 2.0 where the last value specifies the distance by which the ion pair is placed above the Fe2O3 surface. 2. Subsequently, the thus obtained .gro files can be used in GROMACS (see example of cooling simulation in second folder).3. DFT calculations were performed based on the GROMACS structures with adsorbed ions.本数据集为论文《基于LiFSI的锂离子电池电解液中不锈钢溶解的机制与抑制方法》的第四版源数据。相较于第三版，本次更新将1_structure_generation.zip中的优化DFT结构文件（LiCl_Fe2O3_opt.vasp、LiDFOB_Fe2O3_opt.vasp、LiFSI_Fe2O3_opt.vasp）迁移至3_VASP_calculation.zip，以避免误导。本次源数据已整合为Excel文件，涵盖论文正文及补充材料中所有图表对应的原始数据。此外，本次还提供了用于复现密度泛函理论（DFT）计算与分子动力学（Molecular Dynamics，MD）模拟的核心相关文件。 本次所用的DFT/MD计算流程如下： 1. 初始CONTCAR结构（对应首个文件夹）基于经DFT优化的Fe₂O₃实验结构构建（未吸附任何离子）。该文件可通过Python脚本转换，调用格式为： python vasp2groions.py CONTCAR LiFSI.pdb 2.0 其中最后一个参数用于指定离子对置于Fe₂O₃表面上方的距离。 2. 随后，通过上述方式得到的.gro格式文件可用于GROMACS模拟（第二文件夹中提供了冷却模拟的示例文件）。 3. 最后，基于吸附了离子的GROMACS结构文件开展DFT计算。