The demand for lithium-ion batteries(LIBs)is driven largely by their use in electric vehicles,which is projected to increase dramatically in the future.This great success,however,urgently calls for the efficient recyc...The demand for lithium-ion batteries(LIBs)is driven largely by their use in electric vehicles,which is projected to increase dramatically in the future.This great success,however,urgently calls for the efficient recycling of LIBs at the end of their life.Herein,we describe a froth flotation-based process to recycle graphite—the predominant active material for the negative electrode—from spent LIBs and investigate its reuse in newly assembled LIBs.It has been found that the structure and morphology of the recycled graphite are essentially unchanged compared to pristine commercial anode-grade graphite,and despite some minor impurities from the recycling process,the recycled graphite provides a remarkable reversible specific capacity of more than 350 mAh g^(−1).Even more importantly,newly assembled graphite‖NMC532 cells show excellent cycling stability with a capacity retention of 80%after 1000 cycles,that is,comparable to the performance of reference full cells comprising pristine commercial graphite.展开更多
Spent battery recycling has received considerable attention because of its economic and environmental potential.A large amount of retired graphite has been produced as the main electrode material,accompanied by a deta...Spent battery recycling has received considerable attention because of its economic and environmental potential.A large amount of retired graphite has been produced as the main electrode material,accompanied by a detailed exploration of the repair mechanism.However,they still suffer from unclear repair mechanisms and physicochemical evolution.In this study,spent graphite was repaired employing three methodologies:pickling-sintering,pyrogenic-recovery,and high-temperature sintering.Owing to the catalytic effect of the metal-based impurities and temperature control,the as-obtained samples displayed an ordered transformation,including the interlayer distance,crystalline degree,and grain size.As anodes of lithium ions batteries,the capacity of repaired samples reached up to 310 mA h g^(-1)above after 300loops at 1.0 C,similar to that of commercial graphite.Meanwhile,benefitting from the effective assembly of carbon atoms in internal structure of graphite at>1400℃,their initial coulombic efficiency were>87%.Even at 2.0 C,the capacity of samples remained approximately 244 mA h g^(-1)after 500 cycles.Detailed electrochemical and kinetic analyses revealed that a low temperature enhanced the isotropy,thereby enhancing the rate properties.Further,economic and environmental analyses revealed that the revenue obtained through suitable pyrogenic-recovering manners was approximately the largest value(5500$t^(-1)).Thus,this study is expected to clarify the in-depth effect of different repair methods on the traits of graphite,while offering all-round evaluations of repaired graphite.展开更多
The recycling of graphite from spent lithium-ion batteries(LIBs)is overlooked due to its relatively low added value and the lack of efficient recovering methods.To reuse the spent graphite anodes,we need to eliminate ...The recycling of graphite from spent lithium-ion batteries(LIBs)is overlooked due to its relatively low added value and the lack of efficient recovering methods.To reuse the spent graphite anodes,we need to eliminate their useless components(mainly the degraded solid electrolyte interphase,SEI)and reconstruct their damaged structure.Herein,a facile and efficient strategy is proposed to recycle the spent graphite on the basis of the careful investigation of the composition of the cycled graphite anodes and the rational design of the regeneration processes.The regenerated graphite,which is revitalized by calcination treatment and acid leaching,delivers superb rate performance and a high specific capacity of 370 mAh g^(-1)(~99% of its theoretical capacity)after 100 cycles at 0.1 C,superior to the commercial graphite anodes.The improved electrochemical performance could be attributed to unchoked Li^(+) transport channels and enhanced charge transfer reaction due to the effective destruction of the degraded SEI and the full recovery of the damaged structure of the spent graphite.This work clarifies that the electrochemical performance of the regenerated graphite could be deteriorated by even a trace amount of the residual“impurity”and provides a facile method for the efficient regeneration of graphite anodes.展开更多
Graphite interfaces are an important part of the anode in lithium-ion batteries(LIBs),significantly influencing Li intercalation kinetics.Graphite anodes adopt different stacking sequences depending on the concentrati...Graphite interfaces are an important part of the anode in lithium-ion batteries(LIBs),significantly influencing Li intercalation kinetics.Graphite anodes adopt different stacking sequences depending on the concentration of the intercalated Li ions.In this work,we performed first-principles calculations to comprehensively address the energetics and dynamics of Li intercalation and Li vacancy diffusion near the no n-basal edges of graphite,namely the armchair and zigzag-edges,at high Li concentration.We find that surface effects persist in stage-Ⅱ that bind Li strongly at the edge sites.However,the pronounced effect previously identified at the zigzag edge of pristine graphite is reduced in LiC_(12),penetrating only to the subsurface site,and eventually disappearing in LiC_(6).Consequently,the distinctive surface state at the zigzag edge significantly impacts and restrains the charging rate at the initial lithiation of graphite anodes,whilst diminishes with an increasing degree of lithiation.Longer diffusion time for Li hopping to the bulk site from either the zigzag edge or the armchair edge in LiC_(6) was observed during high state of charge due to charge repulsion.Effectively controlling Li occupation and diffusion kinetics at this stage is also crucial for enhancing the charge rate.展开更多
The increase in payload capacity of trucks has heightened the demand for cost-effective yet high performance brake discs.In this work,the thermal fatigue and wear of compacted graphite iron brake discs were investigat...The increase in payload capacity of trucks has heightened the demand for cost-effective yet high performance brake discs.In this work,the thermal fatigue and wear of compacted graphite iron brake discs were investigated,aiming to provide an experimental foundation for achieving a balance between their thermal and mechanical properties.Compacted graphite iron brake discs with different tensile strengths,macrohardnesses,specific heat capacities and thermal diffusion coefficients were produced by changing the proportion and strength of ferrite.The peak temperature,pressure load and friction coefficient of compacted graphite iron brake discs were analyzed through inertia friction tests.The morphology of thermal cracks and 3D profiles of the worn surfaces were also discussed.It is found that the thermal fatigue of compacted graphite iron discs is determined by their thermal properties.A compacted graphite iron with the highest specific heat capacity and thermal diffusion coefficient exhibits optimal thermal fatigue resistance.Oxidization of the matrix at low temperatures significantly weakens the function of alloy strengthening in hindering the propagation of thermal cracks.Despite the reduced hardness,increasing the ferrite proportion can mitigate wear loss resulting from low disc temperatures and the absence of abrasive wear.展开更多
Recycling graphite anode from spent lithium-ion batteries(SLIBs)is regarded as a crucial approach to promoting sustainable energy storage industry.However,the recycled graphite(RG)generally presents degraded structure...Recycling graphite anode from spent lithium-ion batteries(SLIBs)is regarded as a crucial approach to promoting sustainable energy storage industry.However,the recycled graphite(RG)generally presents degraded structure and performance.Herein,the residual fluoride self-activated effect is proposed for the upgraded utilization of RG.Simple and low-energy water immersion treatment not only widens the interlayer spacing,but also retains appropriate fluoride on the surface of RG.Theoretical analysis and experiments demonstrate that the residual fluoride can optimize Li~+migration and deposition kinetics,resulting in better Li~+intercalation/deintercalation in the interlayer and more stable Li metal plating/stripping on the surface of RG,As a result,the designed LFP||RG full cells achieve ultrahigh reversibility(~100%Coulombic efficiency),high capacity retention(67%after 200 cycles,0.85 N/P ratio),and commendable adaptability(stable cycling without short-circuiting,0.15 N/P ratio).The energy density is improved from 334 Wh kg^(-1)of 1.1 N/P ratio to 367 Wh kg^(-1)of 0.85 N/P ratio(total mass based on cathode and anode).The exploration of RG by residual fluoride self-activated effect achieves upgraded utilization beyond fresh commercial graphite and highlights a new strategy for efficient reuse of SLIBs.展开更多
Two-dimensional carbon/carbon(2D C/C)composites are a special class of carbon/carbon composites,generally obtained by combining resin-impregnated carbon fiber clothes,which are then cured and carbonized.This study dea...Two-dimensional carbon/carbon(2D C/C)composites are a special class of carbon/carbon composites,generally obtained by combining resin-impregnated carbon fiber clothes,which are then cured and carbonized.This study deals with the preparation of a protective coating for these materials.This coating,based on graphite,was prepared by the slurry method.The effect of graphite and phenolic resin powders with different weight ratios was examined.The results have shown that the coating slurry can fill the pores and cracks of the composite surface,thereby densifying the surface layer of the material.With the increase of the graphite powder/phenolic resin weight ratio,the coating density is enhanced while the coating surface flatness decreases;moreover,the protective ability of coating against erosion first increases(from 1:3 to 2:2)and then decreases(from 2:2 to 3:1).When the weight ratio is about 1:1,the coating for 2D C/C composites exhibits the best erosion resistance,which greatly aids these materials during gas quenching.In this case,the erosion rate is decreased by approximately 41.5%at the impact angle of 30°and 52.3%at normal impact,respectively.This can be attributed to the ability of the coating slurry to infiltrate into the substrate,thereby bonding the fibers together and increasing the compactness of the 2D C/C composites.展开更多
The worldwide proliferation of portable electronics has resulted in a dramatic increase in the number of spent lithium-ion batteries(LIBs).However,traditional recycling methods still have limitations because of such h...The worldwide proliferation of portable electronics has resulted in a dramatic increase in the number of spent lithium-ion batteries(LIBs).However,traditional recycling methods still have limitations because of such huge amounts of spent LIBs.Therefore,we proposed an ecofriendly and sustainable double recycling strategy to concurrently reuse the cathode(LiCoO_(2))and anode(graphite)materials of spent LIBs and recycled LiCoPO_(4)/graphite(RLCPG)in Li^(+)/PF^(-)_(6) co-de/intercalation dual-ion batteries.The recycle-derived dualion batteries of Li/RLCPG show impressive electrochemical performance,with an appropriate discharge capacity of 86.2 mAh·g^(-1) at25 mA·g^(-1) and 69%capacity retention after 400 cycles.Dual recycling of the cathode and anode from spent LIBs avoids wastage of resources and yields cathode materials with excellent performance,thereby offering an ecofriendly and sustainable way to design novel secondary batteries.展开更多
Electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium batteries.However,atomic insights into the EDL structures on heteroatom-modified graphite ano...Electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium batteries.However,atomic insights into the EDL structures on heteroatom-modified graphite anodes and EDL evolution with electrode potential are very lacking.Herein,a constant-potential molecular dynamics(CPMD)method is proposed to probe the EDL structure under working conditions,taking N-doped graphite electrodes and carbonate electrolytes as an example.An interface model was developed,incorporating the electrode potential and atom electronegativities.As a result,an insightful atomic scenario for the EDL structure under varied electrode potentials has been established,which unveils the important role of doping sites in regulating both the EDL structures and the following electrochemical reactions at the atomic level.Specifically,the negatively charged N atoms repel the anions and adsorb Li~+at high and low potentials,respectively.Such preferential adsorption suggests that Ndoped graphite can promote Li~+desolvation and regulate the location of Li~+deposition.This CPMD method not only unveils the mysterious function of N-doping from the viewpoint of EDL at the atomic level but also applies to probe the interfacial structure on other complicated electrodes.展开更多
Thermal analysis plays a key role in the online inspection of molten iron quality.Different solidification process of molten iron can be reflected by thermal analysis curves,and silicon is one of important elements af...Thermal analysis plays a key role in the online inspection of molten iron quality.Different solidification process of molten iron can be reflected by thermal analysis curves,and silicon is one of important elements affecting the solidification of molten iron.In this study,FeSi75 was added in one chamber of the dual-chamber sample cup,and the influences of FeSi75 additive on the characteristic values of thermal analysis curves and vermiculating rate were investigated.The results show that with the increase of FeSi75,the start temperature of austenite formation TALfirstly decreases and then increases,but the start temperature of eutectic growth TSEF,the lowest eutectic temperature TEU,temperature at maximum eutectic reaction rate TEM,and highest eutectic temperature TERkeep always an increase.The temperature at final solidification point TEShas little change.The FeSi75 additive has different influences on the vermiculating rate of molten iron with different vermiculation,and the vermiculating rate increases for lower vermiculation molten iron while decreases for higher one.According to the thermal analysis curves obtained by a dual-chamber sample cup with 0.30wt.%FeSi75 additive in one chamber,the vermiculating rate of molten iron can be evaluated by comparing the characteristic values of these curves.The time differenceΔtERcorresponding to the highest eutectic temperature TERhas a closer relationship with the vermiculating rate,and a parabolic regression curve between the time differenceΔtERand vermiculating rateηhas been obtained within the range of 65%to 95%,which is suitable for the qualified melt.展开更多
The scarcity of wettability,insufficient active sites,and low surface area of graphite felt(GF)have long been suppressing the performance of vanadium redox flow batteries(VRFBs).Herein,an ultra-homogeneous multipledim...The scarcity of wettability,insufficient active sites,and low surface area of graphite felt(GF)have long been suppressing the performance of vanadium redox flow batteries(VRFBs).Herein,an ultra-homogeneous multipledimensioned defect,including nano-scale etching and atomic-scale N,O codoping,was used to modify GF by the molten salt system.NH_(4)Cl and KClO_(3) were added simultaneously to the system to obtain porous N/O co-doped electrode(GF/ON),where KClO_(3) was used to ultra-homogeneously etch,and O-functionalize electrode,and NH4Cl was used as N dopant,respectively.GF/ON presents better electrochemical catalysis for VO_(2)+/VO_(2)+ and V3+/V2+ reactions than only O-functionalized electrodes(GF/O)and GF.The enhanced electrochemical properties are attributed to an increase in active sites,surface area,and wettability,as well as the synergistic effect of N and O,which is also supported by the density functional theory calculations.Further,the cell using GF/ON shows higher discharge capacity,energy efficiency,and stability for cycling performance than the pristine cell at 140 mA cm^(−2) for 200 cycles.Moreover,the energy efficiency of the modified cell is increased by 9.7% from 55.2% for the pristine cell at 260 mA cm^(−2).Such an ultra-homogeneous etching with N and O co-doping through“boiling”molten salt medium provides an effective and practical application potential way to prepare superior electrodes for VRFB.展开更多
Carbon graphite is a crystalline form of carbon consisting of layers of hexagonal carbon atoms arranged in a two-dimensional “graphene” structure. Graphene layers are stacked on top of each other, forming a three-di...Carbon graphite is a crystalline form of carbon consisting of layers of hexagonal carbon atoms arranged in a two-dimensional “graphene” structure. Graphene layers are stacked on top of each other, forming a three-dimensional structure with a high degree of anisotropy. The carbon atoms within each layer are linked together by strong covalent bonds, creating a strong, stable lattice structure. However, the layers themselves are held together by weak van der Waals forces, enabling them to slide easily over each other. The properties of carbon graphite are highly dependent on the orientation and alignment of the graphene layers. When the layers are aligned parallel to each other, the material exhibits high strength and stiffness along the alignment direction, but is weaker and more flexible in other directions. Carbon graphite is used in a variety of applications where high strength, rigidity and electrical conductivity are required. Some common applications include electrical contacts, electric motor brushes, and as a structural material in aerospace and defense applications. The aim of our work is to describe the structure of graphite, its physical and chemical properties and its applications.展开更多
To address the issues of reduced performance and shortened lifespan during the low-carbonizating process of Al_(2)O_(3)-C refractories,nano-crystalline ZrC modified graphite was prepared using Zr powder and flake grap...To address the issues of reduced performance and shortened lifespan during the low-carbonizating process of Al_(2)O_(3)-C refractories,nano-crystalline ZrC modified graphite was prepared using Zr powder and flake graphite as raw materials,with NaCl and NaF mixed salt serving as the medium.The flake graphite was gradually replaced by ZrC modified graphite in the preparation of Al_(2)O_(3)-C refractories,and its impact on the material’s structure and properties was investigated.The results indicate that,compared to samples with only flake graphite,the introduction of 1 mass%to 5 mass%nano-crystalline ZrC modified graphite can significantly enhance the mechanical performance of low-carbon Al_(2)O_(3)-C refractories.When 5 mass%ZrC modified graphite is added,the mechanical properties of the samples are optimal,with the cold modulus of rupture and elastic modulus reaching 22.5 MPa and 65.0 GPa,respectively.展开更多
Fast-charging lithium-ion batteries are highly required,especially in reducing the mileage anxiety of the widespread electric vehicles.One of the biggest bottlenecks lies in the sluggish kinetics of the Li^(+)intercal...Fast-charging lithium-ion batteries are highly required,especially in reducing the mileage anxiety of the widespread electric vehicles.One of the biggest bottlenecks lies in the sluggish kinetics of the Li^(+)intercalation into the graphite anode;slow intercalation will lead to lithium metal plating,severe side reactions,and safety concerns.The premise to solve these problems is to fully understand the reaction pathways and rate-determining steps of graphite during fast Li^(+)intercalation.Herein,we compare the Li^(+)diffusion through the graphite particle,interface,and electrode,uncover the structure of the lithiated graphite at high current densities,and correlate them with the reaction kinetics and electrochemical performances.It is found that the rate-determining steps are highly dependent on the particle size,interphase property,and electrode configuration.Insufficient Li^(+)diffusion leads to high polarization,incomplete intercalation,and the coexistence of several staging structures.Interfacial Li^(+)diffusion and electrode transportation are the main rate-determining steps if the particle size is less than 10μm.The former is highly dependent on the electrolyte chemistry and can be enhanced by constructing a fluorinated interphase.Our findings enrich the understanding of the graphite structural evolution during rapid Li^(+)intercalation,decipher the bottleneck for the sluggish reaction kinetics,and provide strategic guidelines to boost the fast-charging performance of graphite anode.展开更多
Intercalation provides to the host materials a means for controlled variation of many physical/chemical properties and dominates the reactions in metal‐ion batteries.Of particular interest is the graphite intercalati...Intercalation provides to the host materials a means for controlled variation of many physical/chemical properties and dominates the reactions in metal‐ion batteries.Of particular interest is the graphite intercalation compounds with intriguing staging structures,which however are still unclear,especially in their nanostructure and dynamic transition mechanism.Herein,the nature of the staging structure and evolution of the lithium(Li)‐intercalated graphite was revealed by cryogenic‐transmission electron microscopy and other methods at the nanoscale.The intercalated Li‐ions distribute unevenly,generating local stress and dislocations in the graphitic structure.Each staging compound is found macroscopically ordered but microscopically inhomogeneous,exhibiting a localized‐domains structural model.Our findings uncover the correlation between the long‐range ordered structure and short‐range domains,refresh the insights on the staging structure and transition of Li‐intercalated/deintercalated graphite,and provide effective ways to enhance the reaction kinetic in rechargeable batteries by defect engineering.展开更多
Pyrolytic graphite (PG) with highly aligned graphene layers,present anisotropic electrical and thermal transport behavior,which is attractive in electronic,electrocatalyst and energy storage.Such pristine PG could mee...Pyrolytic graphite (PG) with highly aligned graphene layers,present anisotropic electrical and thermal transport behavior,which is attractive in electronic,electrocatalyst and energy storage.Such pristine PG could meeting the limit of electrical conductivity (~2.5×10^(4) S·cm^(−1)),although efforts have been made for achieving high-purity sp^(2) hybridized carbon.For manipulating the electrical conductivity of PG,a facile and efficient electrochemical strategy is demonstrated to enhance electrical transport ability via reversible intercalation/de-intercalation of AlCl_(4)^(-)into the graphitic interlayers.With the stage evolution at different voltages,variable electrical and thermal transport behaviors could be achieved via controlling AlCl_(4)^(-)concentrations in the PG because of substantial variation in the electronic density of states.Such evolution leads to decoupled electrical and thermal transport (opposite variation trend) in the in-plane and out-of-plane directions,and the in-plane electrical conductivity of the pristine PG (1.25×10^(4) S·cm^(−1)) could be massively promoted to 4.09×10^(4) S·cm(AlCl_(4)^(-)intercalated PG),much better than the pristine bulk graphitic papers used for the electrical transport and electromagnetic shielding.The fundamental mechanism of decoupled transport feature and electrochemical strategy here could be extended into other anisotropic conductive bulks for achieving unusual behaviors.展开更多
Hydrogen peroxide synthesis by electro-reduction of O_(2) to substitute the current anthraquinone process has attracted a great deal of attention. Low oxygen utilization rate and low hydrogen peroxide production remai...Hydrogen peroxide synthesis by electro-reduction of O_(2) to substitute the current anthraquinone process has attracted a great deal of attention. Low oxygen utilization rate and low hydrogen peroxide production remain obstacles to electro-Fenton application. In situ H_(2)O_(2) generated by electrochemical reaction depends on the electrochemical performance of the cathode and the structure of the reactor. Here, novel graphite felt(GF) modified by La-doped CeO_(2)(La-CeO_(2)) was developed as a cathode. A new double chamber electro-Fenton reactor was proposed, where an organic ultrafiltration membrane was used to prevent H_(2)O_(2) from spreading to the anode. The effects of hydrothermal temperature, time and urea concentration on the electrochemical properties of graphite felt were investigated. The accumulated concentration of H_(2)O_(2) on the modified cathode reached 218.4 mg·L^(-1)in 1 h when the optimal conditions of hydrothermal temperature 120 ℃ and urea concentration 0.55%(mass) in 24 h. The degradation rate of methyl orange reached 98.29%. The new electro-Fenton reactor can efficiently produce hydrogen peroxide to degrade various organic substances and has a high potential for treating wastewater in the chemical industry.展开更多
Although high salt concentration electrolyte(HCE)can construct effective Li F-rich interphase film and solve the interphasial instability issue of graphite anode,its high cost,high viscosity and poor wettability with ...Although high salt concentration electrolyte(HCE)can construct effective Li F-rich interphase film and solve the interphasial instability issue of graphite anode,its high cost,high viscosity and poor wettability with electrode materials limit its large-scale application.Generally,localized high concentration electrolyte(LHCE)is obtained by introducing an electrochemically inert diluent into HCE to avoid the above-mentioned problems while maintaining the high interphasial stability of HCE with graphite anode.Unlike traditional inert diluents,1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluropropyl ether(TTE)with electrochemical activity is introduced into propylene carbonate(PC)-based HCE to obtain LHCE-2(1 M LiPF_(6),PC:DMC:TTE=1:1:6.1)herein.Experimental and theoretical simulation results show that TTE participates in the oxidation decomposition and film-forming reaction at the NCM622 cathode surface,conducting a cathode electrolyte interphase(CEI)rich in organic fluorides with excellent electron insulation ability,high structural stability and low interphasial impedance.Thanks to the outstanding interphasial properties induced by LHCE-2,the graphite||NMC622 pouch cell reaches a capacity retention of 80%after 500 cycles at 1 C under room temperature.While at sub-zero temperatures,the capacity released by the cell with LHCE-2 electrolyte is significantly higher than that of HCE and conventional EC-based electrolytes.Meanwhile,the LHCE-2 electrolyte inherits the advantages of TTE flame-resistant,thus improving the safety of the battery.展开更多
To improve the electrochemical performance of graphite anode materials,pitches with various softening points(150℃,180℃,200℃,and 250℃)were prepared from ethylene tar and used to coat graphite through a liquid coati...To improve the electrochemical performance of graphite anode materials,pitches with various softening points(150℃,180℃,200℃,and 250℃)were prepared from ethylene tar and used to coat graphite through a liquid coating process.The effects of the softening point of the pitch and the coating amount on the microstructure and electrochemical properties of graphite were studied by methods including thermogravimetric analysis,X-ray diffraction,Raman spectroscopy,surface area analysis,scanning electron microscopy,transmission electron microscopy,and electrochemical testing.The graphite particles were coated uniformly by the pyrolytic carbon in the pitch.The coating changed the degree of graphitization,decreased the average specific surface area,and improved the electrochemical performance significantly.The best battery anode performance was obtained when the mass ratio of pitch to graphite was 10%,the heat treatment temperature was 1100℃,and the softening point of the pitch was 250℃.Under the optimum conditions,the irreversible capacity loss in the first cycle at 0.1 C was only 23 mAh/g,and the first Coulombic efficiency reached 94.2%.The capacity retention rate was 98.3%after 100 charge-discharge cycles at 0.1 C.展开更多
We propose an optimized scheme to determine the smearing parameter in the Gaussian function that is used to replace the Dirac δ function in the first Brillouin zone sampling. The broadening width is derived by analyz...We propose an optimized scheme to determine the smearing parameter in the Gaussian function that is used to replace the Dirac δ function in the first Brillouin zone sampling. The broadening width is derived by analyzing the difference of the results from the phase-space method and Gaussian broadening method. As a demonstration, using the present approach,we investigate the phonon transport in a typical layered material, graphite. Our scheme is benchmarked by comparing with other zone sampling methods. Both the three-phonon phonon scattering rates and thermal conductivity are consistent with the prediction from the widely used tetrahedron method and adaptive broadening method. The computational efficiency of our scheme is more than one order of magnitude higher than the two other methods. Furthermore, the effect of fourphonon scattering in phonon transport in graphite is also investigated. It is found that four-phonon scattering reduces the through-plane thermal conductivity by 10%. Our methods could be a reference for the prediction of thermal conductivity of anisotropic material in the future.展开更多
基金Bundesministerium für Bildung und Forschung,Grant/Award Numbers:03XP0138C,03XP0306C。
文摘The demand for lithium-ion batteries(LIBs)is driven largely by their use in electric vehicles,which is projected to increase dramatically in the future.This great success,however,urgently calls for the efficient recycling of LIBs at the end of their life.Herein,we describe a froth flotation-based process to recycle graphite—the predominant active material for the negative electrode—from spent LIBs and investigate its reuse in newly assembled LIBs.It has been found that the structure and morphology of the recycled graphite are essentially unchanged compared to pristine commercial anode-grade graphite,and despite some minor impurities from the recycling process,the recycled graphite provides a remarkable reversible specific capacity of more than 350 mAh g^(−1).Even more importantly,newly assembled graphite‖NMC532 cells show excellent cycling stability with a capacity retention of 80%after 1000 cycles,that is,comparable to the performance of reference full cells comprising pristine commercial graphite.
基金financially supported by National Natural Science Foundation of China(52374288,52204298)Young Elite Scientists Sponsorship Program by China Association for Science and Technology(2022QNRC001)+2 种基金National Key Research and Development Program of China(2022YFC3900805-4/7)Hunan Provincial Education Office Foundation of China(No.21B0147)Collaborative Innovation Centre for Clean and Efficient Utilization of Strategic Metal Mineral Resources,Found of State Key Laboratory of Mineral Processing(BGRIMM-KJSKL-2017-13)。
文摘Spent battery recycling has received considerable attention because of its economic and environmental potential.A large amount of retired graphite has been produced as the main electrode material,accompanied by a detailed exploration of the repair mechanism.However,they still suffer from unclear repair mechanisms and physicochemical evolution.In this study,spent graphite was repaired employing three methodologies:pickling-sintering,pyrogenic-recovery,and high-temperature sintering.Owing to the catalytic effect of the metal-based impurities and temperature control,the as-obtained samples displayed an ordered transformation,including the interlayer distance,crystalline degree,and grain size.As anodes of lithium ions batteries,the capacity of repaired samples reached up to 310 mA h g^(-1)above after 300loops at 1.0 C,similar to that of commercial graphite.Meanwhile,benefitting from the effective assembly of carbon atoms in internal structure of graphite at>1400℃,their initial coulombic efficiency were>87%.Even at 2.0 C,the capacity of samples remained approximately 244 mA h g^(-1)after 500 cycles.Detailed electrochemical and kinetic analyses revealed that a low temperature enhanced the isotropy,thereby enhancing the rate properties.Further,economic and environmental analyses revealed that the revenue obtained through suitable pyrogenic-recovering manners was approximately the largest value(5500$t^(-1)).Thus,this study is expected to clarify the in-depth effect of different repair methods on the traits of graphite,while offering all-round evaluations of repaired graphite.
基金supported by the National Key R&D Program of China(2021YFB2400300)Key R&D Program of Hubei Province of China(2020BAB088)+2 种基金National Natural Science Foundation of China(52002277)the Fundamental Research Funds for the Central Universities(2021GCRC001)Guangdong Basic and Applied Basic Reuter Foundation(2021A1515011748).
文摘The recycling of graphite from spent lithium-ion batteries(LIBs)is overlooked due to its relatively low added value and the lack of efficient recovering methods.To reuse the spent graphite anodes,we need to eliminate their useless components(mainly the degraded solid electrolyte interphase,SEI)and reconstruct their damaged structure.Herein,a facile and efficient strategy is proposed to recycle the spent graphite on the basis of the careful investigation of the composition of the cycled graphite anodes and the rational design of the regeneration processes.The regenerated graphite,which is revitalized by calcination treatment and acid leaching,delivers superb rate performance and a high specific capacity of 370 mAh g^(-1)(~99% of its theoretical capacity)after 100 cycles at 0.1 C,superior to the commercial graphite anodes.The improved electrochemical performance could be attributed to unchoked Li^(+) transport channels and enhanced charge transfer reaction due to the effective destruction of the degraded SEI and the full recovery of the damaged structure of the spent graphite.This work clarifies that the electrochemical performance of the regenerated graphite could be deteriorated by even a trace amount of the residual“impurity”and provides a facile method for the efficient regeneration of graphite anodes.
基金financial support from the National Natural Science Foundation of China(52203303)the International Partnership Program of the Chinese Academy of Sciences(321GJHZ2023189FN)+2 种基金the Natural Science Foundation of Guangdong Province(2022A1515010076)the Shenzhen Science and Technology Program(SGDX20211123151002003)the Shenzhen International Cooperation Program(GJHZ20220913142812025)。
文摘Graphite interfaces are an important part of the anode in lithium-ion batteries(LIBs),significantly influencing Li intercalation kinetics.Graphite anodes adopt different stacking sequences depending on the concentration of the intercalated Li ions.In this work,we performed first-principles calculations to comprehensively address the energetics and dynamics of Li intercalation and Li vacancy diffusion near the no n-basal edges of graphite,namely the armchair and zigzag-edges,at high Li concentration.We find that surface effects persist in stage-Ⅱ that bind Li strongly at the edge sites.However,the pronounced effect previously identified at the zigzag edge of pristine graphite is reduced in LiC_(12),penetrating only to the subsurface site,and eventually disappearing in LiC_(6).Consequently,the distinctive surface state at the zigzag edge significantly impacts and restrains the charging rate at the initial lithiation of graphite anodes,whilst diminishes with an increasing degree of lithiation.Longer diffusion time for Li hopping to the bulk site from either the zigzag edge or the armchair edge in LiC_(6) was observed during high state of charge due to charge repulsion.Effectively controlling Li occupation and diffusion kinetics at this stage is also crucial for enhancing the charge rate.
基金supported by the Science and Technology Innovation Development Project of Yantai(No.2023ZDX016)。
文摘The increase in payload capacity of trucks has heightened the demand for cost-effective yet high performance brake discs.In this work,the thermal fatigue and wear of compacted graphite iron brake discs were investigated,aiming to provide an experimental foundation for achieving a balance between their thermal and mechanical properties.Compacted graphite iron brake discs with different tensile strengths,macrohardnesses,specific heat capacities and thermal diffusion coefficients were produced by changing the proportion and strength of ferrite.The peak temperature,pressure load and friction coefficient of compacted graphite iron brake discs were analyzed through inertia friction tests.The morphology of thermal cracks and 3D profiles of the worn surfaces were also discussed.It is found that the thermal fatigue of compacted graphite iron discs is determined by their thermal properties.A compacted graphite iron with the highest specific heat capacity and thermal diffusion coefficient exhibits optimal thermal fatigue resistance.Oxidization of the matrix at low temperatures significantly weakens the function of alloy strengthening in hindering the propagation of thermal cracks.Despite the reduced hardness,increasing the ferrite proportion can mitigate wear loss resulting from low disc temperatures and the absence of abrasive wear.
基金the National Natural Science Foundation of China(21975212)the Industry Leading Key Projects of Fujian Province(2022H0057)the High-level talent start-up Foundation of Xiamen Institute of Technology for financial support。
文摘Recycling graphite anode from spent lithium-ion batteries(SLIBs)is regarded as a crucial approach to promoting sustainable energy storage industry.However,the recycled graphite(RG)generally presents degraded structure and performance.Herein,the residual fluoride self-activated effect is proposed for the upgraded utilization of RG.Simple and low-energy water immersion treatment not only widens the interlayer spacing,but also retains appropriate fluoride on the surface of RG.Theoretical analysis and experiments demonstrate that the residual fluoride can optimize Li~+migration and deposition kinetics,resulting in better Li~+intercalation/deintercalation in the interlayer and more stable Li metal plating/stripping on the surface of RG,As a result,the designed LFP||RG full cells achieve ultrahigh reversibility(~100%Coulombic efficiency),high capacity retention(67%after 200 cycles,0.85 N/P ratio),and commendable adaptability(stable cycling without short-circuiting,0.15 N/P ratio).The energy density is improved from 334 Wh kg^(-1)of 1.1 N/P ratio to 367 Wh kg^(-1)of 0.85 N/P ratio(total mass based on cathode and anode).The exploration of RG by residual fluoride self-activated effect achieves upgraded utilization beyond fresh commercial graphite and highlights a new strategy for efficient reuse of SLIBs.
基金This paper has obtained the support of the National Natural Science Foundation of China(No.51902039)High-Level Talents Innovation Support Plan of Dalian(No.2020RQ127)Scientific Research Project of Liaoning Provincial Department Education(No.LJKZ0722)。
文摘Two-dimensional carbon/carbon(2D C/C)composites are a special class of carbon/carbon composites,generally obtained by combining resin-impregnated carbon fiber clothes,which are then cured and carbonized.This study deals with the preparation of a protective coating for these materials.This coating,based on graphite,was prepared by the slurry method.The effect of graphite and phenolic resin powders with different weight ratios was examined.The results have shown that the coating slurry can fill the pores and cracks of the composite surface,thereby densifying the surface layer of the material.With the increase of the graphite powder/phenolic resin weight ratio,the coating density is enhanced while the coating surface flatness decreases;moreover,the protective ability of coating against erosion first increases(from 1:3 to 2:2)and then decreases(from 2:2 to 3:1).When the weight ratio is about 1:1,the coating for 2D C/C composites exhibits the best erosion resistance,which greatly aids these materials during gas quenching.In this case,the erosion rate is decreased by approximately 41.5%at the impact angle of 30°and 52.3%at normal impact,respectively.This can be attributed to the ability of the coating slurry to infiltrate into the substrate,thereby bonding the fibers together and increasing the compactness of the 2D C/C composites.
基金the National Natural Science Foundation of China(No.52173246)the Science and Technology Planning Project of Guangzhou City,China(No.2023B03J1278)。
文摘The worldwide proliferation of portable electronics has resulted in a dramatic increase in the number of spent lithium-ion batteries(LIBs).However,traditional recycling methods still have limitations because of such huge amounts of spent LIBs.Therefore,we proposed an ecofriendly and sustainable double recycling strategy to concurrently reuse the cathode(LiCoO_(2))and anode(graphite)materials of spent LIBs and recycled LiCoPO_(4)/graphite(RLCPG)in Li^(+)/PF^(-)_(6) co-de/intercalation dual-ion batteries.The recycle-derived dualion batteries of Li/RLCPG show impressive electrochemical performance,with an appropriate discharge capacity of 86.2 mAh·g^(-1) at25 mA·g^(-1) and 69%capacity retention after 400 cycles.Dual recycling of the cathode and anode from spent LIBs avoids wastage of resources and yields cathode materials with excellent performance,thereby offering an ecofriendly and sustainable way to design novel secondary batteries.
基金supported by the National Natural Science Foundation of China(T2322015,22209094,22209093,and 22109086)the National Key Research and Development Program(2021YFB2500300)+2 种基金the Open Research Fund of CNMGE Platform&NSCC-TJOrdos-Tsinghua Innovative&Collaborative Research Program in Carbon Neutralitythe Tsinghua University Initiative Scientific Research Program。
文摘Electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium batteries.However,atomic insights into the EDL structures on heteroatom-modified graphite anodes and EDL evolution with electrode potential are very lacking.Herein,a constant-potential molecular dynamics(CPMD)method is proposed to probe the EDL structure under working conditions,taking N-doped graphite electrodes and carbonate electrolytes as an example.An interface model was developed,incorporating the electrode potential and atom electronegativities.As a result,an insightful atomic scenario for the EDL structure under varied electrode potentials has been established,which unveils the important role of doping sites in regulating both the EDL structures and the following electrochemical reactions at the atomic level.Specifically,the negatively charged N atoms repel the anions and adsorb Li~+at high and low potentials,respectively.Such preferential adsorption suggests that Ndoped graphite can promote Li~+desolvation and regulate the location of Li~+deposition.This CPMD method not only unveils the mysterious function of N-doping from the viewpoint of EDL at the atomic level but also applies to probe the interfacial structure on other complicated electrodes.
基金the financial support of the State Key Laboratory of Engine Reliability(skler-202105)。
文摘Thermal analysis plays a key role in the online inspection of molten iron quality.Different solidification process of molten iron can be reflected by thermal analysis curves,and silicon is one of important elements affecting the solidification of molten iron.In this study,FeSi75 was added in one chamber of the dual-chamber sample cup,and the influences of FeSi75 additive on the characteristic values of thermal analysis curves and vermiculating rate were investigated.The results show that with the increase of FeSi75,the start temperature of austenite formation TALfirstly decreases and then increases,but the start temperature of eutectic growth TSEF,the lowest eutectic temperature TEU,temperature at maximum eutectic reaction rate TEM,and highest eutectic temperature TERkeep always an increase.The temperature at final solidification point TEShas little change.The FeSi75 additive has different influences on the vermiculating rate of molten iron with different vermiculation,and the vermiculating rate increases for lower vermiculation molten iron while decreases for higher one.According to the thermal analysis curves obtained by a dual-chamber sample cup with 0.30wt.%FeSi75 additive in one chamber,the vermiculating rate of molten iron can be evaluated by comparing the characteristic values of these curves.The time differenceΔtERcorresponding to the highest eutectic temperature TERhas a closer relationship with the vermiculating rate,and a parabolic regression curve between the time differenceΔtERand vermiculating rateηhas been obtained within the range of 65%to 95%,which is suitable for the qualified melt.
基金supported by the National Natural Science Foundation of China(No.51872090)Natural Science Foundation of Hebei Province(No.E2019209433,E2022209158)Colleges and Universities in Hebei Province Science and Technology Research Project(No.JZX2024026).
文摘The scarcity of wettability,insufficient active sites,and low surface area of graphite felt(GF)have long been suppressing the performance of vanadium redox flow batteries(VRFBs).Herein,an ultra-homogeneous multipledimensioned defect,including nano-scale etching and atomic-scale N,O codoping,was used to modify GF by the molten salt system.NH_(4)Cl and KClO_(3) were added simultaneously to the system to obtain porous N/O co-doped electrode(GF/ON),where KClO_(3) was used to ultra-homogeneously etch,and O-functionalize electrode,and NH4Cl was used as N dopant,respectively.GF/ON presents better electrochemical catalysis for VO_(2)+/VO_(2)+ and V3+/V2+ reactions than only O-functionalized electrodes(GF/O)and GF.The enhanced electrochemical properties are attributed to an increase in active sites,surface area,and wettability,as well as the synergistic effect of N and O,which is also supported by the density functional theory calculations.Further,the cell using GF/ON shows higher discharge capacity,energy efficiency,and stability for cycling performance than the pristine cell at 140 mA cm^(−2) for 200 cycles.Moreover,the energy efficiency of the modified cell is increased by 9.7% from 55.2% for the pristine cell at 260 mA cm^(−2).Such an ultra-homogeneous etching with N and O co-doping through“boiling”molten salt medium provides an effective and practical application potential way to prepare superior electrodes for VRFB.
文摘Carbon graphite is a crystalline form of carbon consisting of layers of hexagonal carbon atoms arranged in a two-dimensional “graphene” structure. Graphene layers are stacked on top of each other, forming a three-dimensional structure with a high degree of anisotropy. The carbon atoms within each layer are linked together by strong covalent bonds, creating a strong, stable lattice structure. However, the layers themselves are held together by weak van der Waals forces, enabling them to slide easily over each other. The properties of carbon graphite are highly dependent on the orientation and alignment of the graphene layers. When the layers are aligned parallel to each other, the material exhibits high strength and stiffness along the alignment direction, but is weaker and more flexible in other directions. Carbon graphite is used in a variety of applications where high strength, rigidity and electrical conductivity are required. Some common applications include electrical contacts, electric motor brushes, and as a structural material in aerospace and defense applications. The aim of our work is to describe the structure of graphite, its physical and chemical properties and its applications.
文摘To address the issues of reduced performance and shortened lifespan during the low-carbonizating process of Al_(2)O_(3)-C refractories,nano-crystalline ZrC modified graphite was prepared using Zr powder and flake graphite as raw materials,with NaCl and NaF mixed salt serving as the medium.The flake graphite was gradually replaced by ZrC modified graphite in the preparation of Al_(2)O_(3)-C refractories,and its impact on the material’s structure and properties was investigated.The results indicate that,compared to samples with only flake graphite,the introduction of 1 mass%to 5 mass%nano-crystalline ZrC modified graphite can significantly enhance the mechanical performance of low-carbon Al_(2)O_(3)-C refractories.When 5 mass%ZrC modified graphite is added,the mechanical properties of the samples are optimal,with the cold modulus of rupture and elastic modulus reaching 22.5 MPa and 65.0 GPa,respectively.
基金supported by the National Natural Science Foundation of China(NSFC No.52172257 and 22005334)the Natural Science Foundation of Beijing(Grant No.Z200013)the National Key Research and Development Program of China(Grant No.2022YFB2502200).
文摘Fast-charging lithium-ion batteries are highly required,especially in reducing the mileage anxiety of the widespread electric vehicles.One of the biggest bottlenecks lies in the sluggish kinetics of the Li^(+)intercalation into the graphite anode;slow intercalation will lead to lithium metal plating,severe side reactions,and safety concerns.The premise to solve these problems is to fully understand the reaction pathways and rate-determining steps of graphite during fast Li^(+)intercalation.Herein,we compare the Li^(+)diffusion through the graphite particle,interface,and electrode,uncover the structure of the lithiated graphite at high current densities,and correlate them with the reaction kinetics and electrochemical performances.It is found that the rate-determining steps are highly dependent on the particle size,interphase property,and electrode configuration.Insufficient Li^(+)diffusion leads to high polarization,incomplete intercalation,and the coexistence of several staging structures.Interfacial Li^(+)diffusion and electrode transportation are the main rate-determining steps if the particle size is less than 10μm.The former is highly dependent on the electrolyte chemistry and can be enhanced by constructing a fluorinated interphase.Our findings enrich the understanding of the graphite structural evolution during rapid Li^(+)intercalation,decipher the bottleneck for the sluggish reaction kinetics,and provide strategic guidelines to boost the fast-charging performance of graphite anode.
基金support from the National Natural Science Foundation of China(NSFC nos.52172257,22005334,21773301 and 52022106)the Natural Science Foundation of Beijing(grant no.Z200013).
文摘Intercalation provides to the host materials a means for controlled variation of many physical/chemical properties and dominates the reactions in metal‐ion batteries.Of particular interest is the graphite intercalation compounds with intriguing staging structures,which however are still unclear,especially in their nanostructure and dynamic transition mechanism.Herein,the nature of the staging structure and evolution of the lithium(Li)‐intercalated graphite was revealed by cryogenic‐transmission electron microscopy and other methods at the nanoscale.The intercalated Li‐ions distribute unevenly,generating local stress and dislocations in the graphitic structure.Each staging compound is found macroscopically ordered but microscopically inhomogeneous,exhibiting a localized‐domains structural model.Our findings uncover the correlation between the long‐range ordered structure and short‐range domains,refresh the insights on the staging structure and transition of Li‐intercalated/deintercalated graphite,and provide effective ways to enhance the reaction kinetic in rechargeable batteries by defect engineering.
基金financially supported by the National Key R&D Program of China (No. 2018YFB0104400)the National Natural Science Foundation of China (Nos. 52074036, 51725401, and 51874019)Beijing Municipal Science and Technology Commission (No. Z191100002719007)
文摘Pyrolytic graphite (PG) with highly aligned graphene layers,present anisotropic electrical and thermal transport behavior,which is attractive in electronic,electrocatalyst and energy storage.Such pristine PG could meeting the limit of electrical conductivity (~2.5×10^(4) S·cm^(−1)),although efforts have been made for achieving high-purity sp^(2) hybridized carbon.For manipulating the electrical conductivity of PG,a facile and efficient electrochemical strategy is demonstrated to enhance electrical transport ability via reversible intercalation/de-intercalation of AlCl_(4)^(-)into the graphitic interlayers.With the stage evolution at different voltages,variable electrical and thermal transport behaviors could be achieved via controlling AlCl_(4)^(-)concentrations in the PG because of substantial variation in the electronic density of states.Such evolution leads to decoupled electrical and thermal transport (opposite variation trend) in the in-plane and out-of-plane directions,and the in-plane electrical conductivity of the pristine PG (1.25×10^(4) S·cm^(−1)) could be massively promoted to 4.09×10^(4) S·cm(AlCl_(4)^(-)intercalated PG),much better than the pristine bulk graphitic papers used for the electrical transport and electromagnetic shielding.The fundamental mechanism of decoupled transport feature and electrochemical strategy here could be extended into other anisotropic conductive bulks for achieving unusual behaviors.
基金supported by the Tianjin Synthetic Biotechnology Innovation Capacity Improvement Project (TSBICIP-KJGG003)Qinglan Plan of the Jiangsu Education Department。
文摘Hydrogen peroxide synthesis by electro-reduction of O_(2) to substitute the current anthraquinone process has attracted a great deal of attention. Low oxygen utilization rate and low hydrogen peroxide production remain obstacles to electro-Fenton application. In situ H_(2)O_(2) generated by electrochemical reaction depends on the electrochemical performance of the cathode and the structure of the reactor. Here, novel graphite felt(GF) modified by La-doped CeO_(2)(La-CeO_(2)) was developed as a cathode. A new double chamber electro-Fenton reactor was proposed, where an organic ultrafiltration membrane was used to prevent H_(2)O_(2) from spreading to the anode. The effects of hydrothermal temperature, time and urea concentration on the electrochemical properties of graphite felt were investigated. The accumulated concentration of H_(2)O_(2) on the modified cathode reached 218.4 mg·L^(-1)in 1 h when the optimal conditions of hydrothermal temperature 120 ℃ and urea concentration 0.55%(mass) in 24 h. The degradation rate of methyl orange reached 98.29%. The new electro-Fenton reactor can efficiently produce hydrogen peroxide to degrade various organic substances and has a high potential for treating wastewater in the chemical industry.
基金supported by the National Natural Science Foundation of China (No.21972049)the Guangdong-Hong KongMacao Greater Bay Area Exchange Programs of SCNU (2022)。
文摘Although high salt concentration electrolyte(HCE)can construct effective Li F-rich interphase film and solve the interphasial instability issue of graphite anode,its high cost,high viscosity and poor wettability with electrode materials limit its large-scale application.Generally,localized high concentration electrolyte(LHCE)is obtained by introducing an electrochemically inert diluent into HCE to avoid the above-mentioned problems while maintaining the high interphasial stability of HCE with graphite anode.Unlike traditional inert diluents,1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluropropyl ether(TTE)with electrochemical activity is introduced into propylene carbonate(PC)-based HCE to obtain LHCE-2(1 M LiPF_(6),PC:DMC:TTE=1:1:6.1)herein.Experimental and theoretical simulation results show that TTE participates in the oxidation decomposition and film-forming reaction at the NCM622 cathode surface,conducting a cathode electrolyte interphase(CEI)rich in organic fluorides with excellent electron insulation ability,high structural stability and low interphasial impedance.Thanks to the outstanding interphasial properties induced by LHCE-2,the graphite||NMC622 pouch cell reaches a capacity retention of 80%after 500 cycles at 1 C under room temperature.While at sub-zero temperatures,the capacity released by the cell with LHCE-2 electrolyte is significantly higher than that of HCE and conventional EC-based electrolytes.Meanwhile,the LHCE-2 electrolyte inherits the advantages of TTE flame-resistant,thus improving the safety of the battery.
基金This work was financially supported by the Research Program of China Petrochemical Corporation(SINOPEC 121023).
文摘To improve the electrochemical performance of graphite anode materials,pitches with various softening points(150℃,180℃,200℃,and 250℃)were prepared from ethylene tar and used to coat graphite through a liquid coating process.The effects of the softening point of the pitch and the coating amount on the microstructure and electrochemical properties of graphite were studied by methods including thermogravimetric analysis,X-ray diffraction,Raman spectroscopy,surface area analysis,scanning electron microscopy,transmission electron microscopy,and electrochemical testing.The graphite particles were coated uniformly by the pyrolytic carbon in the pitch.The coating changed the degree of graphitization,decreased the average specific surface area,and improved the electrochemical performance significantly.The best battery anode performance was obtained when the mass ratio of pitch to graphite was 10%,the heat treatment temperature was 1100℃,and the softening point of the pitch was 250℃.Under the optimum conditions,the irreversible capacity loss in the first cycle at 0.1 C was only 23 mAh/g,and the first Coulombic efficiency reached 94.2%.The capacity retention rate was 98.3%after 100 charge-discharge cycles at 0.1 C.
基金support from the National Natural Science Foundation of China (Grant No. 51706134)。
文摘We propose an optimized scheme to determine the smearing parameter in the Gaussian function that is used to replace the Dirac δ function in the first Brillouin zone sampling. The broadening width is derived by analyzing the difference of the results from the phase-space method and Gaussian broadening method. As a demonstration, using the present approach,we investigate the phonon transport in a typical layered material, graphite. Our scheme is benchmarked by comparing with other zone sampling methods. Both the three-phonon phonon scattering rates and thermal conductivity are consistent with the prediction from the widely used tetrahedron method and adaptive broadening method. The computational efficiency of our scheme is more than one order of magnitude higher than the two other methods. Furthermore, the effect of fourphonon scattering in phonon transport in graphite is also investigated. It is found that four-phonon scattering reduces the through-plane thermal conductivity by 10%. Our methods could be a reference for the prediction of thermal conductivity of anisotropic material in the future.