# Design rules for liquid crystalline electrolytes for enabling dendrite-free lithium metal batteries

## TL;DR

This paper introduces a novel liquid crystalline electrolyte that suppresses dendrite growth in lithium metal batteries by modifying electrodeposition kinetics through bulk distortion and anchoring effects, supported by simulations and first-principles calculations.

## Contribution

It presents a new mechanism using liquid crystalline electrolytes to enable dendrite-free lithium metal electrodeposition, with insights from modeling and molecular simulations.

## Key findings

- Liquid crystalline electrolytes can suppress dendrite formation.
- High anchoring strength in liquid crystals promotes smooth lithium deposition.
- Simulation and DFT calculations support the proposed mechanism.

## Abstract

Dendrite free electrodeposition of lithium metal is necessary for the adoption of high energy density rechargeable lithium metal batteries. Here, we demonstrate a new mechanism of using a liquid crystalline electrolyte to suppress dendrite growth with a lithium metal anode. A nematic liquid crystalline electrolyte modifies the kinetics of electrodeposition by introducing additional overpotential due to its bulk distortion and anchoring free energy. By extending the phase-field model, we simulate the morphological evolution of the metal anode and explore the role of bulk distortion and anchoring strengths on the electrodeposition process. We find that adsorption energy of liquid crystalline molecules on lithium surface can be a good descriptor for the anchoring energy and obtain it using first-principles density functional theory calculations. Unlike other extrinsic mechanisms, we find that liquid crystals with high anchoring strengths can ensure smooth electrodeposition of lithium metal, thus paving the way for practical applications in rechargeable batteries based on metal anodes.