Cathode For Lithium-sulfur Batteries Research Articles

Accelerated Ion-Electron Transport in Bi-Heterostructures Constructed Based on Ohmic Contacts for Efficient Bi-Directional Catalysis of Lithium-Sulfur Batteries.

Although lithium-sulfur batteries have satisfactory theoretical specific capacity and energy density, they are difficult to further commercialize due to the shuttle effect of soluble polysulfides and slow sulfur oxidation kinetics. Based on this, in this work, the catalyst MXene-VS4-SnS2 (MVS), a dual heterostructured catalyst with ohmic contacts, is prepared by a one-step hydrothermal method and electrostatic self-adsorption for lithium-sulfur battery cathode materials. Experimental and theoretical results show that the ohmic contact induces spontaneous charge rearrangement, resulting in the formation of a fast charge transfer pathway at the MVS heterojunction interface, which helps to reduce the energy barrier for polysulfide reduction and Li2S oxidation during the discharge/charge process. In addition, the inherent sulfophilicity of VS4 and SnS2 promotes the conversion of S species, while the pleated MXene nanosheets not only provide a highly conductive network for the active sulfur but also retain a rich internal space to maintain the integrity of the cathode structure during the continuous cycling process. As a result, the MVS cathode exhibits excellent electrochemical performance even under high sulfur loading. The integration of excellent performance with a facile synthesis process provides a promising approach for designing highly efficient electrocatalysts suitable for the energy field.

Nanotechnology in Lithium-Sulfur Batteries: Addressing the Challenges in Battery Cycle Life and Safety

Lithium-sulfur (Li-S) batteries, with their high energy density and affordable material prices, are a viable alternative to ordinary lithium-ion batteries, especially for electric cars. Their actual application is limited by challenges such as substantial volume expansion, low electrical conductivity, and the polysulfide shuttle effect, despite their advantages. This research investigates how incorporating nanomaterials into Li-S battery cathodes, anodes, and electrolytes might improve battery performance and analyzes the potential of nanotechnology to address these problems. The application of metal oxides, graphene oxide, and carbon nanofibers to improve the stability and conductivity of sulfur cathodes is covered. Additionally, it examines anode protection strategies using nanocoating and protective layers to inhibit dendrite growth and improve safety. The incorporation of nanoparticles in electrolytes to improve ionic conductivity and reduce side reactions is also analyzed. Despite the progress, challenges such as the polysulfide shuttle effect and volume changes remain. The paper concludes with recommendations for future research to develop commercially viable Li-S batteries with higher capacity, longer lifespan, and improved safety.

Novel Resveratrol-Derived Sulfur-Rich Polymers: Advanced Materials for Silver Capture and High-Performance Lithium–Sulfur Battery Cathodes

Novel Resveratrol-Derived Sulfur-Rich Polymers: Advanced Materials for Silver Capture and High-Performance Lithium–Sulfur Battery Cathodes

Study of the Activator Effects on the Specific Surface Area of Porous Carbon and its Performance as Lithium-Sulfur Battery Cathode

A study was conducted to investigate the effect of activator types KOH, ZnCl2, and H3PO4 on the specific surface area of porous carbon and its performance as a Li-S battery. Porous carbon was synthesized from candlenut shells through a carbonization process at 700 °C using three types of activator solutions with a concentration of 0.36 M. The porous carbon activated with KOH achieved the best results, with a specific surface area of 681 m²g-1. The porous carbon candlenut shell-sulfur (PCCS-S) composite was obtained by the solid-state reaction method in a ratio of 1:2.5 w% and heat-treated at 155 °C to form the PCCS-S composite. The PCCS-S composite was then made into a slurry and coated onto Al-foil to obtain a layer of electrodes with a thickness of 200 µm. The PCCS-S cathode was then assembled into a coin battery with lithium metal as the anode and an electrolyte of 1.0 M LiTFSi solution dissolved in 1,3-dioxolane (DOL) and 1,2-dimethoxyethane (DME) (v/v, 1:1). Charge-discharge characterization was carried out at a charge rate of 1 C for 50 cycles. Characterization shows that the performance of the PCCS-S KOH composite cathode Li-S battery is stable at a specific capacity of 324 mAhg-1 after the first 10 cycles, with an average Coulombic efficiency of around 86.8 %.

Ab Initio Simulation of Raman Fingerprints of Sulfur/Carbon Copolymer Cathodes During Discharge of Li-S Batteries.

Sulfur/carbon copolymers have emerged as promising alternatives for conventional crystalline sulfur cathodes for lithium-sulfur batteries. Among these, sulfur--n--1,3--diisopropenylbenzene (S/DIB) copolymers, which present a 3D network of DIB molecules interconnected via sulfur chains, have particularly shown a good performance and, therefore, have been under intensive experimental and theoretical investigations. However, their structural complexity and flexibility have hindered a clear understanding of their structural evolution during redox reactions at an atomistic level. Here, by performing state-of-the-art ab initiomolecular dynamics-based Raman spectroscopy simulations, we investigate the spectral fingerprints of S/DIB copolymers arising from local structures during consecutive reactions with lithium. We discuss Raman spectral changes in particular frequency ranges which are common in S/DIB copolymers having shortand those consisting of longer sulfur chains. We also highlight those spectroscopic fingerprints specific to local S/DIB structures containing only short or long sulfur chains. This could help distinguish them experimentally during discharge. Our theoretically predicted results are in a good agreement with experimental Raman measurements on cells at different discharge stages. This work representsan attempt to compute Raman fingerprints ofcopolymer cathodes during battery operationincluding quantum-chemical and finite-temperature effects, and provides a guideline for Raman spectral changes of arbitrary electrodes during discharge.

Bi-Functional Materials for Sulfur Cathode and Lithium Metal Anode of Lithium-Sulfur Batteries: Status and Challenges.

Over the past decade, the most fundamental challenges faced by the development of lithium-sulfur batteries (LSBs) and their effective solutions have been extensively studied. To further transfer LSBs from the research phase into the industrial phase, strategies to improve the performance of LSBs under practical conditions are comprehensively investigated. These strategies can simultaneously optimize the sulfur cathode and Li-metal anode to account for their interactions under practical conditions, without involving complex preparation or costly processes. Therefore, "two-in-one" strategies, which meet the above requirements because they can simultaneously improve the performance of both electrodes, are widely investigated. However, their development faces several challenges, such as confused design ideas for bi-functional sites and simplex evaluation methods (i. e. evaluating strategies based on their bi-functionality only). To date, as few reviews have focused on these challenges, the modification direction of these strategies is indistinct, hindering further developments in the field. In this review, the advances achieved in "two-in-one" strategies and categorizing them based on their design ideas are summarized. These strategies are then comprehensively evaluated in terms of bi-functionality, large-scale preparation, impact on energy density, and economy. Finally, the challenges still faced by these strategies and some research prospects are discussed.

Xanthate-Mediated Oxidation of Li2S as the Lithium-Containing Cathode in Lithium-Sulfur Batteries with Extremely Low Overpotential.

Lithium-sulfide (Li2S) has long been pursued as a lithium-containing cathode material for high-energy-density lithium-sulfur (Li-S) batteries. Unfortunately, its direct oxidation generally has a large overpotential, giving rise to low energy efficiency. The use of redox mediators to accelerate the conversion of solid Li2S to polysulfides represents a possible solution to lower the initial oxidation overpotential. However, most reported redox mediators exhibit significantly higher redox potentials than the desirable value. Herein, it is serendipitously found that lithium ethyl xanthate (LiEX) formed from the reaction among Li2S, ethanol, and CS2 at room temperature is an efficient redox mediator. It has a redox potential (≈2.3V vs Li+/Li) close to the electrochemical oxidation potential of Li2S (2.25V vs Li+/Li), which enables fast Li2S oxidation reaction kinetics, and more importantly, lowers the Li2S oxidation potential from ≈3.6 to ≈2.3V. When further integrated with an Ni-NC catalyst in a tandem catalysis scheme, a remarkable specific capacity of ≈1100 mAh g-1 at 0.2mA cm-2 and long cycle life of 1400 cycles with ∼73% capacity retention is achieved, outperforming those of other Li2S-based cathode materials from recent literature.

Waste to Wealth: One-Step Exfoliating of Spent Graphite to Build a Low-Cost Cathode for Lithium-Sulfur Batteries.

With the booming development of Li-ion batteries (LIBs), the recycling and reusing of spent graphite (SG) from LIBs is becoming increasingly crucial. Meanwhile, developing low-cost and efficient carbon hosts for lithium-sulfur (Li-S) batteries has gained widespread attention in the past decade. Nevertheless, the processing of carbon materials as sulfur hosts is often energy-consuming and complex. Herein, a simple and environmental-friendly strategy is proposed to reuse the SG to prepare graphene/sulfur composite cathode for Li-S batteries. Due to expanded layer spacing and defects of SG, sulfur molecules can strip it into a graphene-type host via ball milling. By optimizing the S/SG ratio and ball milling time, the as-prepared graphene/sulfur composite cathode with 70 wt.% sulfur content exhibits a high capacity of 1000 mAh g-1. With a high sulfur loading of 4.68 mg cm-2, the graphene/sulfur cathode can maintain 526 mAh g-1 after 400 cycles. This work provides a novel waste-to-wealth perspective for recycling spent graphite from LIBs to reuse in Li-S batteries.

Gelation-pyrolysis strategy for fabrication of advanced carbon/sulfur cathodes for lithium-sulfur batteries

The development of high-performance carbon-based composite hosts play decisive roles in the electrochemistry of lithium sulfur batteries. Herein, a novel metal-ion induced gelation self-assembly technology is reported to construct sodium alginate carbon (SAC) based polar hierarchical carbon composites with cross-linked network architecture and in-situ co-grown cross-linked polar nanoparticles. Interestingly, it shows high versatility to an extensive array of materials including metals, alloys, and metallic oxides. As a representative, NiCo alloy nanoparticles are chosen to obtain the SAC/NiCo composite host for sulfur in LSBs, which possess superior physical/chemical adsorption capabilities and catalytic conversion kinetics to polysulfide in virtue of synergistic interaction between the hierarchical pore structures and NiCo catalyst. The designed SAC/NiCo-S cathode shows superior electrochemical performance with excellent rate capacity (2 C: 693.5 mAh/g) and enhanced cycling stability (764.3 mAh/g at 0.1 C after 240 cycles). This work provides a straightforward approach for fabricating multifunctional carbon composites with adjustable component for advanced energy storage system.

Synthesis and performance evaluation of bio-derived and synthetic carbon as lithium-sulfur battery cathode

The next-generation of batteries need be both energy dense and environment friendly. Lithium sulfur batteries (LSBs) satisfy both criteria but their practical implementation is marred by the highly resistive nature of sulfur. Carbon-based cathodes play a vital role in mitigating the issue because their high conductivity allows for effective electron transfer during electrochemical cycling. Synthesis and electrochemical evaluation of carbon-based cathodes from two different sources for LSBs was carried out. Herein, two kinds of carbon, namely bio-derived carbon from coconut shells (CC500) and N-doped carbon (NC) from polyacrylonitrile fibers were synthesized and sulfur was incorporated via the melt diffusion route. The composites are characterized by PXRD and TGA, which determined 80 wt% mass loading of sulfur. The higher intensity of G-band over D-band in Raman spectroscopy indicates greater graphitic character for CC500 compared to NC. SEM images show large macro-pore like tunnels in CC500 while NC appears are irregular chunks. EDAX spectra showed 20 wt% N content in NC while CC500 is largely carbon with some minor surface oxygen. In galvanostatic charge–discharge cycling of coin cells, bare CC500/S shows better specific capacity compared to NC/S samples but the trend flips once a separator modified with 4 mg of graphene oxide (GO) is introduced (indicated as NC/S/GO4 and CC500/S/GO4). This points towards synergy between N-doped carbon and GO layer in retaining the soluble polysulfides in the catholyte region. NC/S/GO4 exhibited better capacity i.e., 1453, 1024, 866, 787, 697 mAh/g versus 1016, 779, 672, 551, 441 mAh/g offered by CC500/S/GO4 when discharged at 50, 100, 200, 300 and 500 mA/g, respectively.

Dual-Functional Metal-Organic Framework Freestanding Aerogel Boosts Sulfur Reduction Reaction for Lithium-Sulfur Batteries.

Lithium-sulfur (Li-S) technology stands out as a promising energy storage system. However, its journey toward practical implementation is hindered by sluggish sulfur reduction reaction (SRR) kinetics. A free-standing graphene aerogel (GA) combined with a copper-based metal-organic framework (MOF-GA) is fabricated as the sulfur host material for Li-S battery cathodes. The presence of MOF particles assumes a dual role, demonstrating its efficacy not only as a catalyst for the reduction reaction of graphene oxide (GO) but also as an electrochemical catalyst to promote sluggish SRR kinetics. The former amplifies electron transfer kinetics within the electrode, and the latter elevates the overall cell performance. Experimental results and theoretical calculations have proven the catalytic activity of MOF-GA electrodes, leading to a higher sulfur utilization of over 80% and a lower capacity decay of 0.082% per cycle. Under extreme conditions, the Li-S cells show a high initial specific capacity of 1113.0 mAh·g-1 under an elevated loading of 4.25 mg·cm-2 and a high sulfur fraction >70%. This study shows the effectiveness of the synergist effects of MOF particles within the GA framework in promoting the sulfur redox reaction in Li-S batteries.

A fresh perspective to synthesizing and designing carbon/sulfur composite cathodes using supercritical CO2 technology for advanced Li-S battery cathodes

The morphology and surface chemistry of the sulfur host within lithium-sulfur (Li-S) batteries significantly influence the overall battery performance. To investigate this relationship, we employed a non-toxic heat treatment to produce reduced graphene oxide (rGO) with varying degrees of reduction, resulting in distinct surface chemistries. The physicochemical characteristics and electrochemical properties of four differently reduced GO samples and rGO/sulfur composite cathodes developed with supercritical CO2 technology were examined. Our study established a clear correlation between the specific surface area and porosity of rGO and the electrochemical performance of the corresponding rGO/sulfur composite cathodes. Notably, rGO samples reduced at 350°C (rGO350) exhibited superior discharge capacity and long-term cycling stability compared to those reduced at higher temperatures. This performance enhancement can be attributed to the combination of high surface area, porosity, and an open morphology in rGO350. These findings underscore the importance of optimizing carbon chemistry, microstructure, and cathode synthesis strategies in Li-S batteries. By effectively controlling sulfur loading and distribution within the rGO network, we can enhance active material utilization, boost electronic conductivity, and ensure the long-term stability of rGO/sulfur composite cathodes. Our research suggests that SC-CO2-assisted synthesis offers a promising approach for designing high-performance carbon/sulfur composite cathodes for Li-S batteries. This method provides a versatile platform for tailoring the rGO morphology and surface chemistry, optimizing battery performance. By carefully considering the interplay between these factors, we can unlock the full potential of Li-S batteries for various applications.

MoC nanoparticles decorated carbon nanofibers loaded with Li2S as high-performance lithium sulfur battery cathodes

Lithium sulfur (Li-S) batteries have broad development potential in the field of electrochemical energy storage due to their high theoretical specific capacity, low cost, and environmentally friendly. However, the notorious shuttle effect of lithium polysulfides (LiPSs) during cycling process severely limits the performance improvement of Li-S batteries. In this work, carbon nanofibers (CNFs) decorated by MoC nanoparticles have been successfully established through electrospin combined with carbothermal reduction method. The effect of calcination temperature and MoC loading amount on the catalytic activity on LiPSs, as well as the electrochemical performance have been first investigated in detail. Based on the visualized adsorption and LiPSs conversion kinetics testing, the CNFs@MoC composites with 37 wt% MoC loading (CNFs@MoC-37 %) are confirmed to be the optimized sample. By using liquid-phase impregnation to load Li2S onto the CNFs@MoC-37 % composites to act as cathode, the assembled cells can achieve a reversible capacity of 941 mAh g−1 and 751 mAh g−1 at the current density of 0.1C and 1C respectively. The reversible capacity can still maintain at 550 mAh g−1 at 1C after 500 cycles, corresponding to the capacity decay rate of 0.054 % per cycle.

N-Vacancy Enriched Porous BN Fibers for Enhanced Polysulfides Adsorption and Conversion in High-Performance Lithium-Sulfur Batteries.

Severe shuttle effect of soluble polysulfides and sluggish redox kinetics have been thought of as the critical issues hindering the extensive applications of lithium-sulfur batteries (LSBs). Herein, one-dimensional boron nitride (1D BN) fibers with abundant pores and sufficient N-vacancy defects were synthesized using a thermal crystallization following a pre-condensation step. The 1D structure of BN facilitates unblocked ions diffusion pathways during charge/discharge cycles. The embedded pores within the polar BN strengthen the immobilization of polysulfides via both physical confinement and chemical interaction. Moreover, the highly exposed active surface area and intentionally created N-vacancy sites substantially promote reaction kinetics by lowering the energy barriers of the rate-limiting steps. After incorporating with conductive carbon networks and elemental S, the as-prepared S/Nv-BN@CBC cathode of LSBs deliver an initial discharge capacity of up to 1347 mAh g-1 at 200 mA g-1, while maintaining a low decay rate of 0.03 % per cycle over 1000 cycles at 1600 mA g-1. This work offers an effective strategy to mitigate the shuttle effect and highlights the significant potential of defect-engineered BN in accelerating the reaction kinetics of LSBs.

Flexible composite fiber paper as robust and stable lithium-sulfur battery cathode

Flexible composite fiber paper as robust and stable lithium-sulfur battery cathode

Investigating PEDOT:PSS Binder as an Energy Extender in Sulfur Cathodes for Li-S Batteries.

Although lithium-sulfur (Li-S) batteries offer a high theoretical energy density, shuttling of dissolved sulfur and polysulfides is a major factor limiting the specific capacity, energy density, and cyclability of Li-S batteries with a liquid electrolyte. Cathode host materials with a microstructure to restrict the migration of active material may not totally eliminate the shuttling effect or may create additional problems that limit the full dissolution and redox conversion of all active cathode materials. Selecting a cathode coating binder with a multifunctional role offers a universal solution suitable for various cathode hosts. PEDOT:PSS is investigated as such a binder in this study via experimental testing and material characterization as well as multiscale modeling. The study is based on Li-S cells with a sulfur cathode in hollow porous particles as the cathode host and the 10 wt % PEDOT:PSS binder and electrolyte 1 M LiTFSI in 1:1 DOL:DME 1:1 v/v. A reference supercapacitor cell with the same electrolyte and electrodes comprising a coating of the same hollow porous particles and 10 wt % PEDOT:PSS revealed the pseudocapacitive effect of PEDOT:PSS following a surface redox mechanism that dominates the charge phase, which is equivalent to the discharge phase of the Li-S battery cell. A multipore continuum model for supercapacitors and Li-S cells is extended to incorporate the pseudocapacitive effects of PEDOT:PSS with the Li+ ions and the adsorption effects of PEDOT:PSS with respect to sulfur and lithium sulfides in Li-S cells, with the adsorption energies determined via molecular and ab initio simulations in this study. Experimental data and predictions of multiscale simulations concluded a 7-9% extension of the specific capacity of Li-S battery cells due to the surface redox effect of PEDOT:PSS and elimination of lithium sulfides from the anode by slowing down their migration and shuttling via their adsorption by the PEDOT:PSS binder.

Synergistic effect of adsorption and electrocatalysis of ZnO@MnO2 PCNFs for high-performance lithium-sulfur batteries

Catalytic conversion is a new strategy to mitigate the shuttle effects of lithium-sulfur batteries, but the catalyst must play an effective role in both oxidation and reduction processes. In this paper, a lotus root-like ZnO@MnO2 PCNFs with a built-in electric field are proposed as cathodes for lithium-sulfur batteries. Due to the synergistic effect of both components, ZnO@MnO2 PCNFs demonstrated outstanding bidirectional catalytic performance, with ZnO primarily enhancing catalysis and MnO2 regulating adsorption. The ZnO@MnO2 PCNFs exhibit higher initial capacity (1582 mAh g−1 at 0.1 C), and longer cycle life (2000 cycles with 0.023 % decay per period at 2 C). Even under high S loading of 8.32 mg cm−2 and a low electrolyte to sulfur ratio is about 4.8 μL mg−1, the cell with ZnO@MnO2 PCNFs shows a discharge capacity of 688.6 mAh g−1 at 0.2 C, and maintained at 420.9 mAh g−1 after 100 cycles. This approach has shown promise in improving the efficiency and cycling stability of Li-S batteries, making them more viable for practical applications.

Unveiling mechanisms of blocking polysulfides by carbon nanotubes

Lithium-sulfur (Li-S) batteries have been considered as a candidate to overcome the limits of Li-ion batteries. However, the polysulfide shuttle effect in Li-S batteries must be addressed before their practical application. A feasible solution to this problem is to insert a carbon nanotube (CNT) interlayer between the Li-S battery cathode and separator for encapsulating polysulfides. Although many CNT interlayers have been developed, how the CNT interlayer blocks polysulfides is still, to a large extent, unknown. In this paper, combined MD simulations and DFT calculations were used to elucidate the effects of CNT size, interspacing, and functional groups on polysulfide encapsulation. Our findings provide new design guidelines for Li-S battery CNT interlayers to optimize the battery performance.

Pyrene Funtionlized Hollow Porous Carbon/S-Dib Composite As a Cathode for Lithium-Sulfur Batteries

Lithium-sulfur batteries (LiSBs) stand out as promising candidates for the next-generation energy storage system. However, challenges such as the “shuttling effects” of intermediate lithium polysulfides and sluggish conversion between sulfur and lithium sulfide have led to low specific capacity under high current and a shortened cycling life for LiSBs. Extensive research has explored porous carbon materials as hosts for sulfur in LiSBs cathodes. Nevertheless, overcoming the “shuttling effects” and ensuring the uniform deposition of lithium sulfide without using metals or metal-containing species remains a challenge.Taking advantage of its aromatic properties, which promotes robust π-π interactions with sp2-hybridized carbon, pyrene with various functionalized groups emerges as a viable solution for surface modification through non-covalent bonding to carbon. In this study, we present the synthesis of X-pyrene (X=OH, NH2, Cl) modified hollow porous carbon (HPC) serving as a micro-reactor for inverse vulcanization, resulting in the formation of S-DIB/X-HPC (X=OH, NH2, Cl) with a uniform structure. Abundant oxygen-, nitrogen- and chloride interfaces were designed to act as adsorption catalytic sites, accelerating conversion kinetics and mitigating shuttle effects.Hollow porous carbon (HPC) nanoparticles were prepared from ZIF-8 by carbonization at 950 °C under argon atmosphere. (Figure 1a). The cross-sectional view in Figure 1b reveals numerous individual hexagonal structures with abundant internal pores. This structure helps accommodate inverse vulcanization (IV) reactions and ensures the uniform distribution of the final product (S-DIB). To evaluate the adsorption quantity of pyrene on the carbon surface, standard solutions of varying pyrene concentrations in dimethyl sulfoxide (DMSO) were prepared and analyzed using Ultraviolet–visible spectroscopy (UV-VIS). A linear relationship is fitted between the intensity of these peaks with the standard pyrene solution. Therefore, the concentration in the filtrate is verified to be approximately 2 mM, in contrast to the initial concentration of 10 mM before adsorption. This observed concentration decrease implies an effective adsorption of pyrene molecules onto the HPC surface. To further investigate the catalytic effect of Cl-pyrene and NH2-pyrene for sulfur redox reactions, potentiostatic nucleation of Li2S on the HPC, Cl-HPC and NH2-HPC electrodes were conducted to clarify the involved multiphase transition process. As shown in Figure 3, the capacity of precipitated Li2S on Cl-HPC (160.62 mAh gS −1) and NH2-HPC (135.75 mAh gS −1) are both higher than that on HPC (99. 93 mAh gS −1). As a result, superior to S-DIB/HPC, the S-DIB/Cl-HPC cathode exhibits a higher initial specific capacity of 1208 mA h g−1 at 0.1 C and a capacity of 643 mA h g−1 at 3 C, and still retain 913 mAh g−1 while returning to 0.1 C. Furthermore, the S-DIB/NH2-HPC cathode possesses excellent cyclability with a high capacity retention of 652 mAh g−1 at 1 C over 300 cycles, yielding an average capacity decline of only 0.076% per cycle. Additionally, we investigate the impact of native surface groups on the deposition of lithium sulfide and the conversion of polysulfides. Figure 1

High-Performance Lithium-Sulfur Batteries with Atomic V- and Co-Modified Ketjen Black-Sulfur Composite Cathode

Lithium-sulfur (Li-S) batteries are potential alternatives to lithium-ion batteries, which are known to have certain drawbacks. This has drawn special technological attention. Sulfur’s low electrical conductivity, shuttling of the intermediate polysulfides, the slow conversion reaction kinetics of various lithium polysulfides (LiPS), and the major volume change of sulfur in the lithiation reaction are some of the main issues that still need to be resolved before Li-S batteries can be used in practical applications. Additionally, it is likely because there are not enough prognostic models determining energy densities at the cell and pack level based on materials and cell design, most of the articles do not report system-level metrics, specific energy (Wh kg-1), and energy density (Wh L-1).To overcome these problems, atomic vanadium (V) and cobalt (Co) modified ketjen black-sulfur composite (VCKBS) was prepared and used as a cathode in Li-S batteries. The synthesized composite was characterized by various techniques, e.g., XRD, Raman, SEM, HR-TEM, HAADF-STEM, and XPS spectra. The polysulfide adsorption test showed that V had increased the adsorption ability, and cyclic voltammetry displayed the increased catalytic activity resulting from Co, offering a large number of interfacial active sites and ensuring smooth electron transfer. Cycling performance tests showed an initial specific capacity of 1329 mAh g−1, maintained at 1249 mAh g−1 after 100 cycles. Under a higher sulfur loading (2.4 mg cm−2), at 0.2 C, Li-S cells demonstrated an initial specific capacity of 1201 mAh g−1 and retained 985 mAh g−1 after 300 cycles with a low fading rate of 0.059% per cycle. The rate performance tests showed that the prior capacity is nearly recovered, going from 1C back to 0.1C, demonstrating the superiority of the VCKBS material.In addition to the experimental characterization of the Li-S cell performance, energy densities were also predicted by a proposed system-level performance model. The 1st and 100th discharge capacities were used to forecast the system-level specific energies and energy densities. The system-level specific energies and energy densities based on the 100th discharge capacity of VCKBS cathodes had improvements of 1342 and 568%, respectively. This suggests that an easy route to construct the highly stable cathode material may pave the way for the development of highly efficient Li-S batteries. Acknowledgments Hira Fazal acknowledges support from the Türkiye Scholarship/Research Fellowship Program sponsored by the Prime Ministry of Turkey Presidency for Turks Abroad and Related Communities (21PK070917). Damla Eroglu acknowledges support from the Istanbul Development Agency (Award No: TR10/21/YEP/0001). We also thank the National Natural Science Foundation of China (22171180) and the Science and Technology Commission of Shanghai Municipality (20520710400).