# Ultra‐Stable Topological Telluride Monolayers for Next‐Generation Battery Anodes and Sulfur Hosts

## TL;DR

This paper introduces new 2D materials that could improve battery performance by enabling faster ion transport and reducing common battery issues like the polysulfide shuttle.

## Contribution

The paper computationally designs novel 2D ternary metal tellurides with topological properties for advanced battery applications.

## Key findings

- The materials show low ion diffusion barriers and high theoretical capacities for Li+ and Na+.
- They effectively mitigate the polysulfide shuttle effect through strong anchoring and charge redistribution.
- HfZrTe4 exhibits the lowest overpotential and activation barriers for sulfur reduction.

## Abstract

Rechargeable batteries are approaching the energy density ceiling set by conventional intercalation electrodes, while still suffering from the polysulfide shuttle and dendrite growth. Here, 2D ternary metal tellurides (HfTiTe4, ZrTiTe4, and HfZrTe4) are computationally designed, exhibiting a unique electronic environment with topological band structures and serving as multifunctional materials for ultrafast ion transport and strong catalytic anchoring in battery applications. Adsorption strengths demonstrate robust Li+/Na+ ion binding with considerable charge transfer, ensuring persistent chemisorption without affecting conductivity. Low ion‐diffusion barriers of 0.206 eV for Li+ and 0.046 eV for Na+, and ultrahigh theoretical capacities up to 1600 mAh g‒1 for Li+ and 1350 mAh g‒1 for Na+, high open‐circuit voltages in the range of 0.47–0.54 V for Li+ and 0.34–0.42 V for Na+ nominate them high‐energy anode materials. Additionally, these monolayers mitigate the shuttle effect by exhibiting high reactivity and charge redistribution for polysulfide anchoring. Thermodynamic and kinetic calculations for the sulfur reduction process show that HfZrTe4 possesses the lowest overpotential and activation barriers, while ZrTiTe4 and HfTiTe4 exhibit balanced binding and redox stability. This research on topological tellurides not only suggests them for next‐generation anodic applications but also for appealing anchoring materials for lithium‒sulfur cathodes.

This study computationally designs 2D ternary metal tellurides (HfTiTe4, ZrTiTe4, and HfZrTe4) with unique electronic environments for battery applications. These materials offer low ion diffusion barriers, ultrahigh theoretical capacities, and robust ion binding, making them promising anodes. They also mitigate the polysulfide shuttle effect and show balanced binding and redox stability, suggesting their potential for next‐generation anodes and lithium‒sulfur cathodes.