Directing selective solvent presentations at the electrochemical interfaces to enable initially anode-free sodium metal batteries

Initially, anode-free sodium metal batteries offer a high energy density at lower costs than lithium-ion batteries, making them a promising alternative for portable electronics, transportation, and power grids. However, side reactions at the electrode/electrolyte interface hinder their practical applications. Our study reveals that negative electrode stability is primarily influenced by the solvents in the cation’s first solvation shell, whereas positive electrode stability is dictated by weakly bonded solvents. Based on this insight, we introduce an electrolyte design strategy to selectively direct 2-methyltetrahydrofuran to the Na metal electrode and tetrahydrofuran to the NaNi1/3Fe1/3Mn1/3O2 positive electrode interface, optimizing stability for both electrodes. With this tailored electrolyte, we achieve an average Coulombic efficiency of 99.91% in Na-Cu cells for 400 cycles at 1 mA/cm2 with 1 mAh/cm2 and demonstrate stable Na plating/stripping for 5000 hours at 2 mA/cm2 with 2mAh/cm..., , # Directing selective solvent presentations at the electrochemical interfaces to enable initially anode-free sodium metal batteries

Dataset DOI: [10.5061/dryad.9w0vt4btn](10.5061/dryad.9w0vt4btn)

## Description of the data and file structure

This document outlines the simulation and computational methods used in the paper “Directing Selective Solvent Presentations at Electrochemical Interfaces to Enable Initially Anode-Free Sodium Metal Batteries” to facilitate reproducibility of the reported results. All simulations were performed using GROMACS 2021.5 and Python 3.11.5

### Files and variables

#### File: NC_codes.tar

**Description:** 

Text-based files (‘.gro’, ‘.ndx’, ‘.top’, ‘.itp’, ‘.mdp’, and ‘.xvg’) can be opened with standard text readers, while binary files (‘.tpr’, ‘.xtc’) require GROMACS to read or run the files.

  * ‘.tpr’: Simulation input (coordinates, parameters, etc.)

  * ‘.ndx’: Index groups of atoms or residues

  * ‘.top’: System topology and parameters

  * ‘.i...,