Polypeptoid Material as an Anchoring Material for Li–S Batteries

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.

High‐Throughput Calculations for Screening d‐ and p‐Block Single‐Atom Catalysts toward Li2S/Na2S Decomposition Guided by Facile Descriptor beyond Brønsted–Evans–Polanyi Relationship

“…The Zr@g‐C 3 N 4 , Ta@g‐C 3 N 4 , and W@g‐C 3 N 4 showed moderate to intermediates adsorption energies in the range of −2.46 to −4.02, −1.95 to −3.99, and −1.99 to −3.99 eV, respectively. In general, for all systems, the adsorption capacity of soluble polysulfides was greater than that of common electrolyte solvents such as DME and DOL [ 41 ] favoring the suppression of the shuttle effect.…”

Basic guidelines of first-principles calculations for suitable selection of electrochemical Li storage materials: a review

“…Some researchers perform both DFT and experimental analyses, while others primarily use DFT to conduct an in-depth theoretical study of battery materials without experiments. [13][14][15][16] In the past two decades, signicant progress has been made in computational techniques, enabling accurate predictions of crucial lithium-ion battery properties through rst-principles calculations. Hence, computations have evolved into a fundamental pillar of research related to batteries, offering valuable insights into underlying processes.…”

“…In eqn (16), C ijkl represents tensor elements of the elastic stiffness. Due to stress and strain symmetries, the elastic tensor can be represented by only 36 different elements instead of the usual 81.…”

Promoting the application of sulfur electrodes in lithium sulfur batteries: a review about the optimization

“…Muralidharan et al have designed a polar Fe2N/MCMB hybrid sandwich formed in situ to ensure that the LI-S battery can maintain a stable cycle through effective sealing of LIPS [9]. Singh et al do research on the electrical structure of lithium-sulfur batteries as well as the process of charge transfer inside these batteries, showing that peptide materials can inhibit the shuttle effect produced by lithium-sulfur batteries [10]. Shan et al The study presents a unique three-dimensional (3D) capable of reducing the combined array of ultrathin ZnO-cobalt oxide composites N and carbon self-supporting hierarchical porous nanosheets on graphene oxide (rGO) coatings, anchored on flexible carbon on cloths (CCs) (rGO-S/ZnCo 2 O 4 @NC/CC), he Li-S battery with rGO-S /ZnCo 2 O 4 @NC/CC as the positive electrode exhibit about 13777.8 mAh g -1 and still maintained an excellent capacity of about 1006.3 mAh g -1 after 700 cycles at 0.1C and a sulfur load of 2.2 mg cm -2 (Figure 1b) [11].…”