First-principle calculations suggest telluride boosters for ultrastable lithium batteries

https://en.people.cn/n3/2025/1111/c90000-20389265.html

https://doi.org/10.1002/advs.202515841

A team led by researchers at Tianjin University has predicted a new family of two-dimensional topological telluride materials that could dramatically boost the performance and stability of future lithium-ion and sodium-ion batteries.

The materials, HfTiTe4, ZrTiTe4 and HfZrTe4, were identified using first-principle calculation — a powerful computational method that models materials from their atomic structures. The simulations revealed that these ultrathin layers could serve as both anodes and sulfur cathode hosts, demonstrating exceptional fast-charging performance, stability and thermal endurance capabilities. The study also showed that the telluride monolayers maintain structural and electronic stability at temperatures of up to 227 degrees Celsius, supporting use in demanding scenarios such as electric vehicles, industrial-scale storage, and portable electronics that undergo heavy-duty cycles or high-temperature operations.

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