Source Data: Mitigating Stainless Steel Dissolution in LiFSI-based Electrolytes: Insights into Dissolution Mechanisms and Enhancing Cycle Life in Lithium-ion Batteries

These is the 3rd version source data for the paper: Mitigating Stainless Steel Dissolution in LiFSI-based Electrolytes: Insights into Dissolution Mechanisms and Enhancing Cycle Life in Lithium-ion BatteriesThe 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.