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.