Butt Mehwish Khalid, Rehman Javed, Yang Zhao, Wang Shuanhu, El-Zatahry Ahmed, Alofi Ayman S, Albaqami Munirah D, Alotabi Reham Ghazi, Laref Amel, Jin Kexin, Shibl Mohamed F
Shaanxi Key Laboratory of Condensed Matter Structures and Properties and MOE Key Laboratory of Materials Physics and Chemistry under Extraordinary Conditions, School of Physical Science and Technology, Northwestern Polytechnical University, Xi'an 710072, China.
Department of Physics, Balochistan University of Information Technology, Engineering and Management Sciences (BUITEMS), Quetta 87300, Pakistan.
Phys Chem Chem Phys. 2022 Dec 14;24(48):29609-29615. doi: 10.1039/d2cp02780a.
The high demand for renewable and clean energy has driven the exploration of advanced energy storage systems. Sodium-ion batteries (SIBs) are considered to be potential substitutes for Li-ion batteries (LIBs) because they are manufactured from raw materials that are cheap, less toxic, and abundantly available. Recent developments have demonstrated that two-dimensional (2D) materials have gained increasing interest as electrode candidates for efficient SIBs because of their enormous surface area and sufficient accommodating sites for the storage of Na ions. Herein, we explore the binding and diffusion mechanisms of Na on a 2D SnS sheet using density functional theory (DFT). The outcomes reveal that Na has a strong binding strength with SnS as well as charge transfer from Na to SnS, which affirms an excellent electrochemical performance. A transition from semiconducting (1.4 eV band gap) to metallic has been noted in the electronic structure after loading a minor amount of Na. In addition, a low open-circuit voltage (OCV) of 0.87 V and a high storage capacity of 357 mA h g show the suitability of the SnS monolayer for SIBs. In addition, the low activation barrier for Na migration (0.13 eV) is attractive for a fast sodiation/desodiation process. Henceforth, these encouraging outcomes suggest the application of the SnS sheet as an excellent anode for next-generation SIBs.
对可再生清洁能源的高需求推动了先进储能系统的探索。钠离子电池（SIBs）被认为是锂离子电池（LIBs）的潜在替代品，因为它们由廉价、低毒且储量丰富的原材料制成。最近的进展表明，二维（2D）材料因其巨大的表面积和足够的钠离子存储容纳位点，作为高效SIBs的电极候选材料受到越来越多的关注。在此，我们使用密度泛函理论（DFT）探索了二维SnS薄片上Na的结合和扩散机制。结果表明，Na与SnS具有很强的结合强度，并且存在从Na到SnS的电荷转移，这证实了其优异的电化学性能。在负载少量Na后，电子结构中出现了从半导体（带隙为1.4 eV）到金属的转变。此外，0.87 V的低开路电压（OCV）和357 mA h g的高存储容量表明SnS单层适用于SIBs。此外，Na迁移的低活化能垒（0.13 eV）对于快速的钠化/脱钠过程具有吸引力。因此，这些令人鼓舞的结果表明SnS薄片可作为下一代SIBs的优异阳极材料。
