Here, we propose a new two-dimensional (2D) monolayer YS₂ and investigate its properties as electrode material for Li-ion and Na-ion batteries (LIBs and NIBs), by combining the density functional theory (DFT) and the crystal structure prediction techniques. The results of phonon dispersion and ab-initio molecular dynamics (AIMD) simulations confirm that it is dynamically and thermally stable. The adsorption energies of Li and Na on YS₂ are −2.038 and −1.939 eV, respectively. Besides, the superior electrical conductivity is maintained during the whole lithiation/sodiumation process. The calculated diffusion energy barriers for Li and Na on this YS₂ monolayer are 0.33 and 0.24 eV, respectively, demonstrating a fast ion transfer rate. The theoretical specific capacities for Li and Na adatoms on YS₂ are both 350 mA h g⁻¹, comparable to the graphite electrode. These features indicate that 2D YS₂ monolayer could be considered as a promising electrode material for both LIBs and NIBs.

在这里，我们提出了一种新的二维（2D）单层YS _2，并结合密度泛函理论（DFT）和晶体结构，研究了其作为锂离子和钠离子电池（LIBs和NIBs）的电极材料的性能预测技术。声子弥散和从头算分子动力学（AIMD）的仿真结果证实，它是动态和热稳定的。Li和Na在YS ₂上的吸附能分别为-2.038和-1.939 eV。此外，在整个锂化/钠化过程中保持了优异的导电性。在此YS ₂上计算出的Li和Na的扩散能垒单层分别为0.33和0.24 eV，这表明离子转移速度很快。对于Li和Na吸附原子的理论比容量上YS ₂均为350毫安ħ克^{- 1}，堪比石墨电极。这些特征表明2D YS ₂单层可以被认为是用于LIB和NIB的有前途的电极材料。