论文标题
SCS_ {2}单层作为碱性电池及其他地区的潜在阴极材料
ScS_{2} Monolayer as a Potential Cathode Material for Alkali-ion Batteries and Beyond
论文作者
论文摘要
SC是最轻的过渡金属，可以帮助实现高理论能力的目标。因此，我们在这里探索了SCS_ {2}单层作为碱电池的阴极材料（LI，NA，K）和其他多价金属离子电池（MG，AL）的性能。先前对SCS_ {2}的研究仅集中在SCS_ {2}单层的基本电子和磁性上，但不关注其可能的应用。我们的第一个原理计算表明，碱性和324.29 mah g^{ - 1}的2D SCS_ {2}能够为碱-ions提供491.36 mAh g^{ - 1}，MG和Al-ions的324.29 mAh g^{ - 1}，同时保持良好的平均敞开电路电流。我们还研究了这些金属离子在SCS_ {2}表面上的扩散率，该表面与电池的充电/放电率能力有关。我们的结果表明，除Al以外的所有金属离子的扩散屏障低。因此，由于这些结果，我们认为SCS_ {2}单层可以是在碱性电池及其他地区使用阴极材料的有趣候选。
Sc is the lightest transition metal that could help to achieve the goal of high theoretical capacity. Hence, we here explored the performance of ScS_{2} monolayer as a cathode material for alkali-ion batteries (Li, Na, K) and other multi-valent metal-ion batteries (Mg, Al). Previous studies on ScS_{2} have focused only on the fundamental electronic and magnetic properties of the ScS_{2} monolayer, but not on its possible applications. Our first-principles calculations show that 2D ScS_{2} is able to deliver a large theoretical capacity of 491.36 mAh g^{-1} for alkali-ions and 324.29 mAh g^{-1} for Mg and Al-ions while maintaining good average open-circuit voltages. We also studied the diffusivity of these metal ions on the ScS_{2} surface which is related to the charge/discharge rate capability of batteries. Our results suggest low diffusion barriers for all metal ions except Al. Owing to these results, we, therefore, believe that the ScS_{2} monolayer can be an interesting candidate for cathode material to be used in alkali-ion batteries and beyond.
