Tiny Layers, Big Power: TJU Scientists Pioneer New 2D Materials for Future Batteries

A research team led by Dr. Ji Kemeng from the National Industry–Education Platform for Energy Storage (Tianjin University) has predicted a new class of two-dimensional (2D) topological telluride monolayers with exceptional potential for use in next‑generation lithium‑ and sodium‑ion batteries. The study, published in the high‑impact journal Advanced Science, combines cutting‑edge first‑principles calculations with international collaboration to explore advanced battery materials at the atomic level.

The materials, HfTiTe₄, ZrTiTe₄, and HfZrTe₄, were identified using first-principles calculations, a powerful computational method that models materials from their atomic structures. The simulations reveal that these ultrathin layers could serve as both anodes and sulfur cathode hosts, offering exceptional fast-charging performance, stability, and thermal endurance.

“Our results show that two-dimensional telluride monolayers have immense potential to power next-generation batteries that charge faster, have higher specific capacity, and last longer,” said Dr. Ji. “They open a new path toward designing efficient energy storage materials using theoretical computation.”

The computational models predict that the materials contain rich storage sites for lithium and sodium ions, with diffusion barriers as low as 0.206 eV for Li⁺ and 0.046 eV for Na⁺—values far below those of typical 2D carbons and phosphorene. The theoretical specific capacities reach 1.60 Ah g⁻¹ for lithium and 1.35 Ah g⁻¹ for sodium, pointing to strong potential for fast-charging and high-capacity performance.

Because the materials can also firmly anchor and catalyze the conversion of polysulfides, they may suppress the well-known “shuttling effect” seen in lithium–sulfur and sodium–sulfur batteries. This dual functionality could enable stable high-capacity operation and extend battery lifespan.

The study also shows that the telluride monolayers maintain structural and electronic stability at temperatures up to about 227 °C (500 K), supporting use in demanding conditions such as electric vehicles, industrial-scale storage, and portable electronics that undergo heavy-duty cycles or high-temperature operation.

The research was conducted in collaboration with scientists from Shanghai Jiao Tong University, Zhejiang University, University of São Paulo (Brazil), Guangdong Technion – Israel Institute of Technology, University of California Irvine, and Shenzhen Technology University.

The paper, titled “Ultrastable Monolayer Telluride Topological Materials for Next-Generation Battery Anodes and Sulfur Cathode Hosts,” appears in the journal Advanced Science (DOI: 10.1002/advs.202515841).

By Eva Yin