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.
