2024-LiCoO-electrolytes-Li-DFT-Data

This repository contains scripts and computational data used in the preparation of the following article:

Highly Antioxidative Li Salt Enables High-Voltage Ether Electrolyte in Li Metal Battery. DOI: TBD

Please cite this reference if you make use of any parts density-functional theory (DFT) database.

The naming convention for atomic structure files is as follows: ‘+’ and ‘-’ represent the charge state of the species, while ‘()-’ represents an additional electron state.

The dataset contains the following DFT data:

1. Atomic structure in PDB format of DME, Li⁺-DME, 2Li⁺-DME, PFBS^-, Li⁺-PFBS^-, 2Li⁺-PFBS^-, TFSI^-, Li⁺-TFSI^-, 2Li⁺-TFSI^-, as depicted in Figure 1.

2. Atomic structure in PDB format of proposed 1-electron reduced product of DME, Li⁺-DME, 2Li⁺-DME, PFBS^-, Li⁺-PFBS^-, 2Li⁺-PFBS^-, TFSI^-, Li⁺-TFSI^-, 2Li⁺-TFSI^-, as depicted in Figure 4.

3. Atomic structure in FHI-aims format of PFBS^- and TFSI^- in vacuum and adsorption configuration on LiCoO₂ $10\overline{1}4$ surface, as well as input file for final single point calculation. 10 random initial configurations were considered, and the most stable configurations were chosen.

Contact: Nong Artrith n.artrith@uu.nl, Jian He j.he2@uu.nl.