碱金属
单层
离子
锂(药物)
阳极
扩散
材料科学
过渡金属
吸附
金属
扩散阻挡层
化学
无机化学
图层(电子)
分析化学(期刊)
电极
纳米技术
物理化学
冶金
有机化学
催化作用
热力学
内分泌学
物理
医学
作者
Sheraz Ahmad,H. U. Din,Shah Nawaz,Son‐Tung Nguyen,Cuong Q. Nguyen,Chương V. Nguyen
标识
DOI:10.1016/j.apsusc.2023.157545
摘要
Two-dimensional (2D) materials with high specific capacities and superior physical properties are essential for designing rechargeable metal-ion batteries. In this study, first-principles calculations were performed to evaluate the potential of a WSSe monolayer as an electrode material for rechargeable lithium (Li), sodium (Na), and potassium (K) ion batteries. Our results showed that all alkali adsorptions were energetically stable and caused a semiconductor-to-metal transition, improving electronic conductivity. The calculated open-circuit voltage (OCV) for Li ions (0.48 V), Na ions (0.57 V), and K ions (0.37 V) was less than 1 V, which is critical for high charge and discharge rates. The maximum theoretical capacities for Li, Na, and K atoms adsorbed on the Janus WSSe monolayer were 477.8, 371.5, and 156.0 mAh/g, respectively. Our calculated migration energy barriers for Li, Na and K on S layer (Se layer) are (0.25, 0.07 and 0.07 (0.18, 0.04 and 0.038) eV, respectively, suggesting that the Se layer experiences faster Li-ion diffusion than the S layer. The ion diffusion potential for Li, Na, and K on the S layer (Se layer) for path 1 was considerably lower than paths 2 and 3, suggesting that the Se layer has faster Li-ion diffusion than the S layer. These findings provide a promising avenue for designing high-performing anode materials for rechargeable metal-ion batteries.
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