2024/05/28 by Alexandra Carvalho, Vivek Nair, Carvalho, Alexandra +5
Engineering · Materials Science · Physics and Astronomy · #Advancements in Battery Materials #FOS: Physical sciences #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and interfaces
paper · pdf · doi:10.48550/arxiv.2405.17947
openalex publication_date 2024/05/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31
We have investigated the lithium capacity of the 2H phase of niobium sulphide (NbS2) using density functional theory calculations and experiments. Theoretically, this material is found to allow the intercalation of a double layer of Li in between each NbS2 layer when in equilibrium with metal Li. The resulting specific capacity (340.8 mAh/g for the pristine material, 681.6 mAh/g for oxidized material) can reach more than double the specific capacity of graphite anodes. The presence of various defects leads to an even higher capacity with a partially reversible conversion of the material, indicating that the performance of the anodes is robust with respect to the presence of defects. Experiments in battery prototypes with NbS2-based anodes find a first specific capacity of about 1,130 mAh/g, exceeding the theoretical predictions.