Potential Two-Dimensional XN 3 (X = P, Ge, Sn) Monolayers for the Anode of Sodium-Ion Batteries: A First-Principles Study

作者：Lingxia Li, Wenbo Zhang, Yinnan Sun, Xin Guo, Xingchang Tang, Junqiang Ren, Xuefeng Lu · 发表于：ACS Sustainable Chemistry & Engineering · 年份：2025 · DOI：10.1021/acssuschemeng.5c08374 · 被引用次数：2 · 研究领域：Advancements in Battery Materials、Boron and Carbon Nanomaterials Research、MXene and MAX Phase Materials

The large sodium-ion radius inevitably reduces the specific capacity and rate performance of sodium-ion batteries (SIBs), while the XN 3 (X = P, Ge, Sn) monolayers with strong stability can make up for this deficiency when serving as prospective anode material. In this present contribution, these advantages such as cohesive energy, electron localization function, phonon dispersion, and dynamics stability are captured by a DFT framework. The gains suggest that all of these monolayers manifest excellent energetic, kinetic, and thermodynamic stability. The negative adsorption energy indicates that Na has a strong adsorption capacity, and the monolayers transform from semiconducting to metallic characteristics after the adsorption. It is worth noting that low diffusion energy barriers on the surfaces are present, which indicates that the sodiation is beneficial to improve the mobility of ions and the height of adsorption is inversely related to the atomic radii of the X atoms and their electronegativity. Moreover, the calculated theoretical specific capacities and average OCVs are 1469.15 mAh/g (0.97 V), 701.59 mAh/g (0.43 V), and 500.32 mAh/g (0.70 V), respectively, and the configurations are accompanied by relatively minor lattice deformation rates at the maximum Na-covered concentration, which consequently ensures a favorable cycling stability during the whole charging–discharging process. These results will provide theoretical guidance for the exploration and realization of h...