Abstract
Nowadays, lithium–sulfur (Li–S) batteries have attracted considerable attention as a potential candidate for next-generation rechargeable batteries due to their high theoretical specific energy and environmental friendliness. One of the main problems with Li–S batteries is that the lithium polysulfides (LiPSs) easily decompose in the electrolyte which is known as the shuttle effect. Recently, the polypeptoid nanosheet crystal structure has been experimentally synthesized which is very useful for tremendous advances in soft material imaging as well as enabling to design biomimetic nanomaterials. Due to the very interesting properties of the polypeptoid material, we have investigated the electronic structure and charge-transfer mechanism for the lithium–sulfur batteries for the cathode material. The calculated adsorption energies of LiPSs on the surface of the polypeptoid material are in the range of −4.41 to −4.64 and −0.91 eV for the sulfur clusters. Also, the adsorption energies between the interaction of LiPSs and electrolytes (DME and DOL) are 0.75–0.89 eV. It means that the polypeptoid material could suppress the shuttle effect of LiPSs and significantly enhance the cycling performance of Li–S batteries. From these investigated results, the polypeptoid material will be a promising anchoring material for Li–S batteries.
Highlights
With the growing population and economic development, the demand for energy technology for portable energy storage in mobile applications, for example, portable/wearable electronics and electric vehicles, has attracted great attention these days.[1−3] Energy-storage systems based on batteries are an important technology for stabilizing renewable energy use and enhancing energy security[4] because batteries are the integrated parts of electric vehicles, laptop computers, and cell phones.[5]
We have proposed the newly synthesized organic polypeptoid material structure for Lithium− sulfur (Li−S) batteries for cathode materials which are investigated by density functional theory calculations
We have investigated the diffusion and decomposition energy barrier of Li2S which is lower than most of the materials used in Li−S batteries
Summary
With the growing population and economic development, the demand for energy technology for portable energy storage in mobile applications, for example, portable/wearable electronics and electric vehicles, has attracted great attention these days.[1−3] Energy-storage systems based on batteries are an important technology for stabilizing renewable energy use and enhancing energy security[4] because batteries are the integrated parts of electric vehicles, laptop computers, and cell phones.[5] Lithium− sulfur (Li−S) batteries display better candidates for highperformance energy-storage technology because of the high theoretical specific capacity of 1675 mA h g−1, a high specific energy of 2600 W h kg−1 among the rechargeable batteries, and low cost, environmentally friendly, and abundance in nature of sulfur which fabricates a commercially competitive material and is suitable for large-scale production.[6−9] there are some challenges that still hinder their commercial potential such as (i) a very poor conductivity of sulfur, (ii) the critical potential vanishing occurs due to the shuttle effect of the polysulfide intermediates,[10−13] and (iii) the large volume expansion due to the density difference of lithium and sulfur.[14].
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