NbN quantum dots anchored hollow carbon nanorods as efficient polysulfide immobilizer and lithium stabilizer for Li-S full batteries

The shuttle effect of lithium polysulfides(LiPSs)and uncontrollable lithium dendrite growth seriously hinder the practical application of lithium-sulfur(Li-S)batteries.To simultaneously address such issues,monodispersed Nb N quantum dots anchored on nitrogen-doped hollow carbon nanorods(NbN@NHCR)are elaborately developed as efficient Li PSs immobilizer and Li stabilizer for high-performance Li-S full batteries.Density functional theory(DFT)calculations and experimental characterizations demonstrate that the sulfiphilic and lithiophilic NbN@NHCR hybrid can not only efficiently immobilize the soluble Li PSs and facilitate diffusion-conversion kinetics for alleviating the shuttling effect,but also homogenize the distribution of Li+ions and regulate uniform Li deposition for suppressing Li-dendrite growth.As a result,the assembled Li-S full batteries(NbN@NHCR-S||Nb N@NHCR-Li)deliver excellent long-term cycling stability with a low decay rate of 0.031%per cycle over 1000 cycles at high rate of 2 C.Even at a high S loading of 5.8 mg cm^(-2)and a low electrolyte/sulfur ratio of 5.2μL mg^(-1),a large areal capacity of 6.2 mA h cm^(-2)can be achieved in Li-S pouch cell at 0.1 C.This study provides a new perspective via designing a dual-functional sulfiphilic and lithiophilic hybrid to address serious issues of the shuttle effect of S cathode and dendrite growth of Li anode.

Ten-Minute Synthesis of a New Redox-Active Aqueous Binder for Flame-Retardant Li-S Batteries

As a critical role in battery systems,polymer binders have been shown to efficiently suppress the lithium polysulfide shuttling and accommodate volume changes in recent years.However,preparation processes and safety,as the key criterions for Li-S batteries'practical applications,still attract less attention.Herein,an aqueous multifunction binder(named PEI-TIC)is prepared via an easy and fast epoxy-amine ring-opening reaction(10 min),which can not only give the sulfur cathode a stable mechanical property,a strong chemical adsorption and catalytic conversion ability,but also a fire safety improvement.The Li-S batteries based on the PEI-TIC binder display a high discharge capacity(1297.8 mAh g^(-1)),superior rate performance(823.0 mAh g^(-1)at 2 C),and an ultralow capacity decay rate of 0.035%over more than 800 cycles.Even under 7.1 mg cm^(-2)S-loaded,the PEI-TIC electrode can also achieve a high areal capacity of 7.2 mA h g^(-1)and excellent cycling stability,confirming its application potential.Moreover,it is also noted that TG-FTIR test is performed for the first time to explore the flame-retardant mechanism of polymer binders.This work provides an economically and environmentally friendly binder for the practical application and inspires the exploration of the flame-retardant mechanism of all electrode components.

Boosting redox activity on MXene-induced multifunctional collaborative interface in high Li2S loading cathode for high-energy Li-S and metallic Li-free rechargeable batteries

Use of metallic Li anode raises serious concerns on the safety and operational performance of Li-S batteries due to uncontrolled hazard of Li dendrite formation, which is difficultly eliminated as long as the metallic Li exists in the cells. Pairing lithium sulfide (Li2S) cathode with currently available metallic Lifree high-capacity anodes offers an alternative solution to this challenge. However, the performance of Li2S cathode is primarily restricted by high activation barrier upon initial charge, low active mass utilization and sluggish redox kinetics. Herein, a MXene-induced multifunctional collaborative interface is proposed to afford superb activity towards redox solid-liquid/liquid-liquid phase transformation, strong chemisorption, high conductivity and fast ionic/charge transport in high Li2S loading cathode. Applying collaborative interface effectively reduces initial voltage barrier of Li2S activation and regulates the kinetic behavior of redox polysulfide conversion. Therefore, stable operation of additive-free Li2S cathode with high areal capacities at high Li2S loading up to 9 mg cm^-2 can be achieved with less sacrifice of high capacity and rate capability in Li-S batteries. Rechargeable metallic Li-free batteries are successfully constructed by pairing this high-performance Li2S cathode with high-capacity metal oxide anodes, which delivers superior energy density to current Li-ion batteries.

Sandwiching Sulfur into the Dents Between N,O Co-Doped Graphene Layered Blocks with Strong Physicochemical Confinements for Stable and High-Rate Li-S Batteries

The development of lithium-sulfur batteries(LSBs)is restricted by their poor cycle stability and rate performance due to the low conductivity of sulfur and severe shuttle effect.Herein,an N,O co-doped graphene layered block(NOGB)with many dents on the graphene sheets is designed as effective sulfur host for high-performance LSB s.The sulfur platelets are physically confined into the dents and closely contacted with the graphene scaffold,ensuring structural stability and high conductivity.The highly doped N and O atoms can prevent the shuttle effect of sulfur species by strong chemical adsorption.Moreover,the micropores on the graphene sheets enable fast Li^+transport through the blocks.As a result,the obtained NOGB/S composite with 76 wt%sulfur content shows a high capacity of 1413 mAh g^-1 at 0.1 C,good rate performance of 433 mAh g^-1 at 10 C,and remarkable stability with 526 mAh g^-1 at after 1000 cycles at 1 C(average decay rate:0.038%per cycle).Our design provides a comprehensive route for simultaneously improving the conductivity,ion transport kinetics,and preventing the shuttle effect in LSBs.

CoB and BN composites enabling integrated adsorption/catalysis to polysulfides for inhibiting shuttle-effect in Li-S batteries

Lithium-sulfur(Li-S)batteries are hampered by the infamous shuttle effect and slow redox kinetics,resulting in rapid capacity decay.Herein,a bifunctional catalysis CoB/BN@rGO with integrated structure and synergy effect between adsorption and catalysis is proposed to solve the above problems.The integrated CoB and BN are simultaneously and uniformly introduced on the rGO substrate through a one-step calcination strategy,applied to modify the cathode side of PP separator.The transition metal borides can catalyze the conversion of lithium polysulfides(Li_(2)Sn,n≥4),whereas the bond of B-S is too weak to absorb LPS.Thus BN introduced can effectively restrict the diffusion of polysulfides via strong chemisorption with LiSnLi+…N,while the rGO substrate ensures smooth electron transfer for redox reaction.Therefore,through the integrated adsorption/catalysis,the shuttle effect is suppressed,the kinetics of redox reaction is enhanced,and the capacity decay is reduced.Using CoB/BN@rGO modified PP separator,the Li-S batteries with high initial capacity(1450 mAh g^(-1)at 0.35 mA cm^(-2))and long-cycle stability(700 cycles at 1.74 mA cm^(-2)with a decay rate of 0.032%per cycle)are achieved.This work provides a novel insight for the preparation of bifunctional catalysis with integrated structure for long-life Li-S batteries.

Tuning dual-atom mediator toward high-rate bidirectional polysulfide conversion in Li-S batteries

An emerging practice in the realm of Li-S batteries lies in the employment of single-atom catalysts(SACs)as effective mediators to promote polysulfide conversion,but monometallic SACs affording isolated geometric dispersion and sole electronic configuration limit the catalytic benefits and curtail the cell performance.Here,we propose a class of dual-atom catalytic moieties comprising hetero-or homo-atomic pairs anchored on N-doped graphene(NG)to unlock the liquid–solid redox puzzle of sulfur,readily realizing Li-S full cell under high-rate-charging conditions.As for Fe-Ni-NG,in-depth experimental and theoretical analysis reveal that the hetero-atomic orbital coupling leads to altered energy levels,unique electronic structures,and varied Fe oxidation states in comparison with homo-atomic structures(FeFe-NG or Ni-Ni-NG).This would weaken the bonding energy of polysulfide intermediates and thus enable facile electrochemical kinetics to gain rapid liquid-solid Li_(2)S_(4)?Li_(2)S conversion.Encouragingly,a Li-S battery based on the S@Fe-Ni-NG cathode demonstrates unprecedented fast-charging capability,documenting impressive rate performance(542.7 mA h g^(-1)at 10.0 C)and favorable cyclic stability(a capacity decay of 0.016%per cycle over 3000 cycles at 10.0 C).This finding offers insights to the rational design and application of dual-atom mediators for Li-S batteries.

Direct insight into sulfiphilicity-lithiophilicity design of bifunctional heteroatom-doped graphene mediator toward durable Li-S batteries

The practical applications of lithium-sulfur(Li-S)battery have been greatly hindered by the severe polysulfide shuttle at the cathode and rampant lithium dendrite growth at the anode.One of the effective solutions deals with concurrent management of both electrodes.Nevertheless,this direction remains in a nascent stage due to a lack of material selection and mechanism exploration.Herein,we devise a temperature-mediated direct chemical vapor deposition strategy to realize the controllable synthesis of three-dimensional boron/nitrogen dual-doped graphene(BNG)particulated architectures,which is employed as a light-weighted and multi-functional mediator for both electrodes in Li-S batteries.Benefiting from the“sulfiphilic”and“lithiophilic”features,the BNG modified separator not only enables boosted kinetics of polysulfide transformation to mitigate the shuttle effect but also endows uniform lithium deposition to suppress the dendritic growth.Theoretical calculations in combination with electro-kinetic tests and operando Raman analysis further elucidate the favorable sulfur and lithium electrochemistry of BNG at a molecular level.This work offers direct insight into the mediator design via controllable synthesis of graphene materials to tackle the fundamental challenges of Li-S batteries.

Dual-Functional Lithiophilic/Sulfiphilic Binary-Metal Selenide Quantum Dots Toward High-Performance Li-S Full Batteries

The commercial viability of lithium-sulfur batteries is still challenged by the notorious lithium polysulfides(Li PSs)shuttle effect on the sulfur cathode and uncontrollable Li dendrites growth on the Li anode.Herein,a bi-service host with Co-Fe binary-metal selenide quantum dots embedded in three-dimensional inverse opal structured nitrogen-doped carbon skeleton(3DIO FCSe-QDs@NC)is elaborately designed for both sulfur cathode and Li metal anode.The highly dispersed FCSe-QDs with superb adsorptive-catalytic properties can effectively immobilize the soluble Li PSs and improve diffusion-conversion kinetics to mitigate the polysulfide-shutting behaviors.Simultaneously,the 3D-ordered porous networks integrated with abundant lithophilic sites can accomplish uniform Li deposition and homogeneous Li-ion flux for suppressing the growth of dendrites.Taking advantage of these merits,the assembled Li-S full batteries with 3DIO FCSe-QDs@NC host exhibit excellent rate performance and stable cycling ability(a low decay rate of 0.014%over 2,000 cycles at 2C).Remarkably,a promising areal capacity of 8.41 mAh cm^(-2)can be achieved at the sulfur loading up to 8.50 mg cm^(-2)with an ultra-low electrolyte/sulfur ratio of 4.1μL mg^(-1).This work paves the bi-serve host design from systematic experimental and theoretical analysis,which provides a viable avenue to solve the challenges of both sulfur and Li electrodes for practical Li-S full batteries.

Enhanced chemical trapping and catalytic conversion of polysulfides by diatomite/MXene hybrid interlayer for stable Li-S batteries

Lithium-Sulfur (Li-S) batteries with high theoretical energy density are promising energy storage systems in the next decades, while the lithium polysulfides (LiPSs) shuttling caused by the sluggish sulfur redox reaction severely lowers the practical performance. The use of interlayer between the cathode and separator has been widely investigated to physically or chemically block the LiPSs, while the introduction of catalytic materials is a more effective strategy to accelerate the conversion of LiPSs. MXene with rich surface chemistry has shown its potential for facilitating the catalytic conversion, however, the aggregation of MXene sheets usually leads to the loss of the catalytic active sites. Herein, we report a diatomite/MXene (DE/MX) hybrid material as the bifunctional interlayer for improving the adsorption/conversion of LiPSs in Li-S batteries. The diatomite with porous structure and rich silica-hydroxyl functional groups could trap LiPSs effectively, while prevent the aggregation of MXene. The DE/MX based interlayer showed bifunctions of enhancing the chemical adsorption and promoting the conversion of LiPSs. The Li-S batteries with the DE/MX interlayer delivered an improved cycling stability with a low capacity decay of 0.059% per cycle over 1000 cycles at 1.0 C. Moreover, stable 200 cycles can be realized with a high sulfur loading electrode up to 6.0 mg cm^(−2). This work provides an effective strategy to construct bifunctional interlayers for hindering the shuttling of LiPSs and boosting the practical application of Li-S batteries.

Low-temperature Li-S batteries enabled by all amorphous con version process of organosulfur cathode

The high degree of crystallinity of discharging in termediates of Li-S batteries(Li_(2)S_(2)/Li_(2)S)causes a severe capacity attenuation at low temperatures.Herein,a sulfur-rich polymer is fabricated,which enables all the discharging in termediates to exist in an amorphous state without long-range order,promoti ng the substantial conversion of discharging intermediates and enhancing Li-S batteries'performance at low temperatures greatly.This cathode material exhibits excellent performance both at room and low temperatures.Even under an extremely low temperature(-40℃),the discharge capacity can remain 67% of that at room temperature.Besides,in-situ UV/Vis spectroscopy and density functional theory calculations reveal that this organosulfur cathode undergoes a new mechanism during discharge.Li_(2)S_(6) and Li_(2)S_(3) are the primary discharging intermediates that are quite different from conventional Li-S batteries.These results provide a new directi on for a broader range of applications of Li-S batteries.

A semi-immobilized sulfur-rich copolymer backbone with conciliatory polymer skeleton and conductive substrates for high-performance Li-S batteries

Sulfur-rich polymers have gained a great deal of attention as the next-generation active materials in lithium-sulfur(Li-S)batteries due to their low cost,environmental compatibility,naturally sulfur uniform dispersion,and distinctive structure covalently bonding with sulfur atoms.However,the poor electrical conductivity and undesirable additional shuttle effect still hinder the commercial application of sulfur-rich polymers.Herein,we report a flexible semi-immobilization strategy to prepare allylterminated hyperbranched poly(ethyleneimine)-functionalized reduced graphene oxide(A-PEI-EGO)as sulfur-rich copolymer backbone.The semi-immobilization strategy can effectively reconcile the demand for polymer skeleton and conductive substrates through forming quaternary ammonium groups and reducing oxygen-containing functional groups,resulting in enhanced skeleton adsorption capacity and substrate electronic conductivity,respectively.Furthermore,the stable covalent bonding connection based on polymer molecules(A-PEI)not only completely prevents the additional shuttle effect of lithiation organic molecules and even sulfur-rich oligomers,but provides more inverse vulcanization active sites.As a result,the as-prepared A-PEI-EGO-S cathodes display an initial discharge capacity of1338 m A h g^(-1)at a rate of 0.1 C and an outstanding cycling stability of 0.046%capacity decay per cycle over 600 cycles.Even under 6.2 mg cm^(-2)S-loaded and sparing electrolyte of 6μL mg^(-1),the A-PEI-EGO-S cathode can also achieve a superior cycling performance of 98%capacity retention after 60 cycles,confirming its application potential.

Anchoring polysulfide with artificial solid electrolyte interphase for dendrite-free and low N/P ratio Li-S batteries

Lithium sulfur batteries are regarded as a promising candidate for high-energy-density energy storage devices.However,the lithium metal anode in lithium-sulfur batteries encounters the problem of lithium dendrites and lithium metal consumption caused by polysulfide corrosion.Herein we design a dualfunction PMMA/PPC/LiNO3composite as an artificial solid electrolyte interphase(PMCN-SEI)to protect Li metal anode.This SEI offers multiple sites of C=O for polysulfide anchoring to constrain corrosion of Li metal anode.The lithiated polymer group and Li3N in PMCN-SEI can homogenize lithium-ion deposition behavior to achieve a dendrite-free anode.As a result,the PMCN-SEI protected Li metal anode enables the Li||Li symmetric batteries to maintain over 300 cycles(1300 h)at a capacity of 5 m Ah cm^(-2),corresponding to a cumulative capacity of 3.25 Ah cm^(-2).Moreover,Li-S batteries assembled with 20μm of Li metal anode(N/P=1.67)still deliver an initial capacity of 1166 m A h g-1at 0.5C.Hence,introducing polycarbonate polymer/inorganic composite SEI on Li provides a new solution for achieving the high energy density of Li-S batteries.

Promoting reaction kinetics of lithium polysulfides by cobalt polyphthalocyanine derived ultrafine Co nanoparticles mono-dispersed on graphene flakes for Li-S batteries

Lithium-sulfur(Li-S)batteries have been considered as the next generation high energy storage devices.However,its commercialization has been hindered by several issues,especially the dissolution and shuttle of the soluble lithium polysulfides(LiPSs)as well as the slow reaction kinetics of LiPSs which may make shuttling effect even worse.Herein,we report a strategy to address this issue by in-situ transformation of Co−N_(x) coordinations in cobalt polyphthalocyanine(CoPPc)into Co nanoparticles(Co NPs)embedded in carbon matrix and mono-dispersed on graphene flakes.The Co NPs can provide rich binding and catalytic sites,while graphene flakes act as ideally LiPSs transportation and electron conducting platform.With a remarkable enhanced reaction kinetics of LiPSs via these merits,the sulfur host with a sulfur content up to 70 wt%shows a high initial capacity of 1048 mA∙h/g at 0.2C,good rate capability up to 399 mA·h/g at 2C.

Engineering Strategies for Suppressing the Shuttle Effect in Lithium–Sulfur Batteries

Lithium–sulfur(Li–S)batteries are supposed to be one of the most potential next-generation batteries owing to their high theoretical capacity and low cost.Nevertheless,the shuttle effect of firm multi-step two-electron reaction between sulfur and lithium in liquid electrolyte makes the capacity much smaller than the theoretical value.Many methods were proposed for inhibiting the shuttle effect of polysulfide,improving corresponding redox kinetics and enhancing the integral performance of Li–S batteries.Here,we will comprehensively and systematically summarize the strategies for inhibiting the shuttle effect from all components of Li–S batteries.First,the electrochemical principles/mechanism and origin of the shuttle effect are described in detail.Moreover,the efficient strategies,including boosting the sulfur conversion rate of sulfur,confining sulfur or lithium polysulfides(LPS)within cathode host,confining LPS in the shield layer,and preventing LPS from contacting the anode,will be discussed to suppress the shuttle effect.Then,recent advances in inhibition of shuttle effect in cathode,electrolyte,separator,and anode with the aforementioned strategies have been summarized to direct the further design of efficient materials for Li–S batteries.Finally,we present prospects for inhibition of the LPS shuttle and potential development directions in Li–S batteries.

A review of electrospun separators for lithium-based batteries: Progress and application prospects

Due to the limitations of the raw materials and processes involved,polyolefin separators used in commercial lithium-ion batteries(LIBs)have gradually failed to meet the increasing requirements of high-end batteries in terms of energy density,power density,and safety.Hence,it is very important to develop next-generation separators for advanced lithium(Li)-based recharge-able batteries including LIBs and Li-S batteries.Nonwoven nanofiber membranes fabricated via electrospinning technology are highly attractive candidates for high-end separators due to their simple processes,low-cost equipment,controllable microporous structure,wide material applicability,and availability of multiple functions.In this review,the electrospinning technologies for separators are reviewed in terms of devices,process and environment,and polymer solution systems.Furthermore,strategies toward the improvement of electrospun separators in advanced LIBs and Li-S batteries are presented in terms of the compositions and the structure of nanofibers and separators.Finally,the challenges and prospects of electrospun separators in both academia and industry are proposed.We anticipate that these systematic discussions can provide information in terms of commercial applications of electrospun separators and offer new perspectives for the design of functional electrospun separators for advanced Li-based batteries.

Heterostructured nickel-cobalt metal alloy and metal oxide nanoparticles as a polysulfide mediator for stable lithium-sulfur full batteries with lean electrolyte

Batteries that utilize low-cost elemental sulfur and light metallic lithium as electrodes have great potential in achieving high energy density.However,building a lithium-sulfur(Li-S)full battery by controlling the electrolyte volume generally produces low practical energy because of the limited electrochemical Li-S redox.Herein,the high energy/high performance of a Li-S full battery with practical sulfur loading and minimum electrolyte volume is reported.A unique hybrid architecture configured with Ni-Co metal alloy(NiCo)and metal oxide(NiCoO_(2))nanoparticles heterogeneously anchored in carbon nanotube-embedded selfstanding carbon matrix is fabricated as a host for sulfur.This work demonstrates the considerable improvement that the hybrid structure's high conductivity and satisfactory porosity promote the transport of electrons and lithium ions in Li-S batteries.Through experimental and theoretical validations,the function of NiCo and NiCoO_(2) nanoparticles as an efficient polysulfide mediator is established.These particles afford polysulfide anchoring and catalytic sites for Li-S redox reaction,thus improving the redox conversion reversibility.Even at high sulfur loading,the nanostructured Ni-Co metal alloy and metal oxide enable to have stable cycling performance under lean electrolyte conditions both in half-cell and full-cell batteries using a graphite anode.

Enhancing Li-S battery performance via functional polymer binders for polysulfide inhibition

The commercialization of lithium-sulfur(Li-S)batteries faces several challenges,including poor conductivity,unexpected volume expansion,and continuous sulfur loss from the cathode due to redox shuttling.In this study,we introduce a novel polymer via a simple cross-linking between poly(ether-thioureas)(PETU)and poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate)(PEDOT:PSS)as a bifunctio nal binder for Li-S batteries(devotes as"PPTU").Compared to polyvinylidene fluoride(PVDF),as-prepared PPTU exhibits significantly higher electrical conductivity,facilitating electrochemical reactions.Additionally,PPTU demonstrates effective adsorption of lithium polysulfides,leading to improved cycling stability by suppressing the shuttling effect.We investigate this behavior by monitoring morphological changes at the cell interface using synchrotron X-ray tomography.Cells with PPTU binders exhibit remarkable rate performance,desired reversibility,and excellent cycling stability even under stringent bending and twisting conditions.Our work represents promising progress in functional polymer binder development for Li-S batteries.

Lithium Sulfur Batteries:Insights from Solvation Chemistry to Feasibility Designing Strategies for Practical Applications

Rechargeable lithium-sulfur(Li-S)batteries,featuring high energy density,low cost,and environmental friendliness,have been dubbed as one of the most promising candidates to replace current commercial rechargeable Li-ion batteries.However,their practical deployment has long been plagued by the infamous“shuttle effect”of soluble Li polysulfides(LiPSs)and the rampant growth of Li dendrites.Therefore,it is important to specifically elucidate the solvation structure in the Li-S system and systematically summarize the feasibility strategies that can simultaneously suppress the shuttle effect and the growth of Li dendrites for practical applications.This review attempts to achieve this goal.In this review,we first introduce the importance of developing Li-S batteries and highlight the key challenges.Then,we revisit the working principles of Li-S batteries and underscore the fundamental understanding of LiPSs.Next,we summarize some representative characterization techniques and theoretical calculations applied to characterize the solvation structure of LiPSs.Afterward,we overview feasible designing strategies that can simultaneously suppress the shuttle effect of soluble LiPSs and the growth of Li dendrites.Finally,we conclude and propose personal insights and perspectives on the future development of Li-S batteries.We envisage that this timely review can provide some inspiration to build better Li-S batteries for promoting practical applications.

Constructing lithiophilic sites-rich artificial solid electrolyte interphase to enable dendrite-free and corrosion-free lithium-sulfur batteries

An artificial solid electrolyte interphase(SEI)with lithiophilic sites and chemical bonds anchoring lithium polysulfides(LiPSs)has been developed as a potential solution to protect the lithium(Li)metal anode of Lithium-sulfur(Li-S)batteries.This strategy aims to guide consistent Li deposition and relieve lithium corrosion.Herein,the evolution process of lithiophilic sites based on aluminum fluoride(AlF_(3))in an artificial SEI is disclosed in Li-S batteries with metal-based lithiophilic sites.The polyester polymer(PMMA and PPC)/AlF_(3) artificial SEI(MPAF-SEI)was homogeneously anchored on Li anode by in-situ polymerization.The conversion of AlF_(3) into Li-Al and LiF lithiophilic sites effectively reduce the Li nucleation overpotential and prevents the formation of Li dendrites.At the same time,the polymer can anchor LiPSs by chemical bonds and prevents Li corrosion.The optimized MPAF-SEI protected Li demonstrates excellent stability for over 3000 h at a capacity of 1 mAh cm^(-2) in Li||Li symmetric cells.The Li-S battery with low N/P(4)exhibits a capacity of 532.6 mAh g^(-1) over 300 cycles lifespan at 0.5 C.

Bifunctional functionalized two-dimensional transition metal borides for fast reaction redox kinetics in lithium-sulfur batteries

Lithium-sulfur(Li-S)batteries are regarded as one of the most promising next-generation energy storage systems due to their high theoretical specific energy density and low cost.However,serious shuttle effect and sluggish lithium polysulfides(LiPSs)redox kinetics severely impede the practical application of Li-S batteries.Employing polar sulfur hosts is an effective strategy to alleviate the above problems.Herein,the potential of two-dimensional(2D)Ti_(2)B-based sulfur hosts for Li-S batteries was comprehensively explored using first-principles calculations.The results show that functional groups of Ti_(2)B can significantly modulate its structural properties,thus affecting its interaction with sulfurcontaining species.Among S,Se,F,Cl,and Br elements,Ti_(2)B terminated with S and Se atoms possess stronger adsorption capability towards soluble Li_(2)S_(8),Li_(2)S_(6),and Li_(2)S_(4),obviously stronger than organic electrolytes,which indicates that they can completely suppress the shuttle effect.Besides,Ti_(2)BS_(2)and Ti_(2)BSe_(2)can powerfully expedite the electrochemical conversion of LiPSs.Moreover,the decomposition energy barrier of Li_(2)S and diffusion energy barrier of single Li ion on them are also fairly low,manifesting their excellent catalytic performance towards the oxidation of Li_(2)S.Finally,Ti_(2)BS_(2)and Ti_(2)BSe_(2)always keep metallic conductivity during the whole charge/discharge process.Taking all this into account,Ti_(2)BS_(2)and Ti_(2)BSe_(2)are proposed as promising bifunctional sulfur hosts for Li-S batteries.Our results suggest that increasing the proportion of S and Se groups during the synthesis of Ti_(2)B monolayers is greatly helpful for obtaining high-performance Li-S batteries.Besides,our work not only reveals the huge potential of 2D transition metal borides in Li-S batteries,but also provides insightful guidance for the design and screening of new efficient sulfur cathodes.