Li Adsorption Research Articles

Ferrocene‐Based Nickel Metal–Organic Framework Nanosheets as Efficient, Long‐Cycle Cathode Catalyst for Li‐CO2 Battery

AbstractLi‐CO2 batteries, as a novel type of secondary battery, show great potential for energy conversion and storage. However, challenges such as large electrode polarization and poor cycling performance, stemming from difficulties in decomposing discharge products, limit their practical application. Here, Ferrocene‐based nickel metal–organic framework (Ni‐Fc) nanosheets structure to act as cathode catalysts, prepared via a one‐pot solvothermal reaction. X‐ray absorption fine structure (XAFS) analysis shows that Ni metal forms abundant catalytic active centers with O coordination of carboxylic acid groups in ferrocene units. The Ni‐Fc‐based battery demonstrates a high discharge capacity of 18636 mAh g−1 and exhibits a cycle life exceeding 2000 h at a current of 200 mA g−1. Density functional theory (DFT) calculations indicate that the stronger interaction of Ni‐Fc with discharge intermediates and enhanced Li adsorption accelerate battery reaction kinetics. This study introduces novel catalyst design concepts aimed at achieving high‐performance CO2 reduction and oxidation, thereby advancing Li‐CO2 batteries toward practical application.

Metalloid Phosphorus Induces Tunable Defect Engineering in High Entropy Oxide Toward Advanced Lithium‐Ion Batteries

AbstractThe inferior electrical conductivity and sluggish lithium storage kinetics of conventional high‐entropy oxide (HEO) are critical issues hindering their commercialization. The high electronegativity of metalloids can ameliorate this predicament by altering the electronic configuration of HEO compared to metals. Herein, metalloid phosphorus doping in spinel‐type HEO (PxA1‐x)B2O4 (A/B = Cr, Mn, Fe, Co, Ni) (P‐HEO) is achieved through a facile sol–gel process. The metalloid phosphorus doping facilitates the transfer of electrons from transition metal sites to phosphorus‐doped sites, resulting in the formation of electron‐rich and electron‐deficient local regions on the HEO surface and is conducive to an increase in the total number of active lithium sites in the electrochemical reaction process. Density functional theory calculation reveals Li adsorption energy on the synthesized P‐HEO is only −1.102 eV, demonstrating that the phosphorus doping enables a strong electronic coupling between lithium ions and P‐HEO. Furthermore, metalloid phosphorus doping also leads to oxygen vacancies formation and lattice distortion, which significantly enhances charge transfer efficiency and diffusion kinetics and results in the enhanced lithium storage performance with impressive rate capability and long‐term stability. These findings provide valuable insights for the design of lattice‐engineered HEO as versatile electrodes for future energy storage applications.

Lithium recovery in a batch adsorption study: Synthesis, characterization, optimization, regeneration, kinetics, and isotherm studies

Lithium (Li)recovery is significant due to an increasing need for Li in diverse applications, particularly in the energy storage domain. In this study, a synthesized adsorbent was developed and utilized to efficiently recover Li. Therefore, this research aims to assess the effectiveness of using the synthesized adsorbent LiHMO to recover Li from the aqueous solution. The surface area and characteristics of the synthesized adsorbent were subjected to analysis utilizing different methods and techniques, including scanning electron microscopy (FESEM), X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET) analysis, and Fourier-transform infrared spectroscopy (FTIR). The findings indicated that the synthesized adsorbent demonstrated exceptional adsorption capabilities for Li recovery. Characterization analysis revealed a well-defined porous structure and functional groups on the adsorbent's surface, facilitating adsorption. The surface area of the adsorbent was determined to be 25.54 m²/g, providing a substantial active surface for adsorption processes. The Box-Behnken response surface method (RSM) was utilized to optimize the recovery process for key factors such as pH, adsorbent dose, time, and concentration. The critical operating parameters identified included a pH of 4, initial concentration of 900 mg/L, contact time of 460 min, and adsorbent dosage of 1300 mg/L. The obtained data were analyzed using a quadratic model, yielding an R² value of 0.9538, indicating that the adsorbent is effective in Li adsorption. The optimal conditions for maximizing Li recovery were found to be 95 % and 89 % for maximum and minimum recovery, respectively. The amount of adsorbate adsorbed (qe) was determined to be 6.2 mg g-1. Various kinetic models and isotherms were utilized to conform to these parameters. The Freundlich isotherm and the intraparticle diffusion model showed strong fits, as evidenced by their R² results of 0.9876 and 0.9862, respectively. The kinetic study suggested that the intraparticle-diffusion model best explained the adsorption process, indicating chemisorption as the rate-limiting step. The equilibrium data fitted well with the Freundlich isotherm, suggesting multilayer adsorption with heterogeneous surface energies. Furthermore, the study assessed the adsorbent's regeneration potential, finding that the first cycle of regeneration achieved 91.9 % efficiency, while the fifth cycle maintained a high efficiency of 89.7 %, indicating good reusability of the adsorbent. The study's findings showcase the efficiency of the synthesized adsorbent LiHMO in Li recovery from aqueous solutions, offering valuable information about the best conditions for the adsorption process. As a result of its superior sorption capacity and high recovery of adsorbed Li, the LiHMO adsorbent was selected as the optimal choice for Li recovery from aqueous solutions.

Li decorated graphdiyne nanosheets: A theoretical study for an electrode material for nonaqueous lithium batteries

In this work, Density Functional Theory (DFT) is used to study pristine and defective GDY. We investigate the effect of Li atom adsorption on the electronic and structural properties of this 2D material. In both cases, the Li atom is located at the corner of the triangular‐like pore (H1), but with a slight shift for the defective system. In the perfect system, the Li‐C bond distances range from 2.289 Å to 2.461 Å, while in the defective case, they range from 2.237 Å to 3.184 Å. In the perfect case, the GDY‐Li system becomes metallic and the Li 2s states are stabilized. Charge transfer to the surfaces occurs near the vicinity of the Li atom. The C vacancy generates new C=C bonds similar to double bonds, enhancing the interaction with Li through strong conjugation. After Li adsorption, the sum of bond order for all the C atoms increases in both structures, from 0.4% to 6%. The Li storage capacity without significant restructuring is six Li atoms. When the atom concentration increases, the OCV values for Li decrease from 0.93 V to 0.23 V. For defective GDY, the specific capacity is 788 mAhg‐1, which is slightly higher than for pristine case.

Functionalized MBene, Ti[formula omitted]BX[formula omitted] (X=Si, Ge, P, As) as potential excellent anode materials for lithium and sodium-ion batteries: A first-principles study

In the search for next-generation energy storage devices, superior-performance alternative electrode materials based on two-dimensional materials for rechargeable metal-ion batteries are essential. Here, we explored group III and IV functionalization of 2D Ti2B, Ti2BX2 (X=Si, Ge, P, As) as anode materials for Li and Na ion batteries using first-principles calculations. The structures had excellent metallic properties and demonstrated energetically favorable adsorptions for metal ions. Analyzing charge transfer and electronic band structures, silicon and phosphorous-functionalized Ti2B (Ti2BSi2 and Ti2BP2) showed the most potential. The energy band diagrams showed that both Ti2BSi2 and Ti2BP2 had metallic characteristics after Li and Na-ion adsorption, which offered considerable advantage for rechargeable-ion batteries. The structures exhibited low energy barriers for Li and Na-ion migration. The minimum energy barriers calculated for Na were 0.08 eV for Ti2BSi2 and 0.24 eV for Ti2BP2. Theoretical specific capacity and open circuit voltage were calculated using maximum layer adsorption. For both Li and Na, high values of specific capacity and low values of open circuit voltage (¡ 1 V) were found. Ti2BSi2 had the best performance, with a theoretical specific capacity of 1647.10 and 1317.68 mA h/g for Li and Na, respectively. Its open circuit voltages for Li and Na were 0.65 and 0.38 V. The insights of this study will be beneficial in fabricating high-performing Ti2BX2-based anodes for rechargeable Li and Na ion batteries.

Chemical and structural durability of α-Al2O3 and γ-LiAlO2 layers formed on ODS FeCrAl alloys in liquid lithium lead stirred flow

The protection performance of an α-Al2O3 layer formed on oxide dispersion-strengthened (ODS) FeCrAl alloys in liquid LiPb flow was investigated by means of the corrosion tests under stirred-flow condition at 873 K for 1000 h. The result of STEM/EELS analysis indicated the Li adsorption and diffusion into α-Al2O3 layer. The ODS FeCrAl alloys in-situ formed a durable γ-LiAlO2 layer on their bare surface in liquid LiPb. The results of micro scratch tests on the protective layers indicated that they revealed strong resistance against the exfoliation in a shearing direction after the immersion to liquid LiPb.

Predicting the performance of lithium adsorption and recovery from unconventional water sources with machine learning

Selective lithium (Li) recovery from unconventional water sources (UWS) (e.g., shale gas waters, geothermal brines, and rejected seawater desalination brines) using inorganic lithium-ion sieve (LIS) materials can address Li supply shortages and distribution issues. However, the development of high-performance LIS materials and the optimization of recovery-related operating parameters are hampered by the variety of production methods, intricate procedures, and experimental expenses. Machine learning (ML) techniques offer potential solutions for enhancing LIS material development. We collected literature data on Li adsorption, categorizing 16 parameters into adsorbent parameters, operating parameters, and solution components. Three tree-based algorithms—Random Forest (RF), Gradient Boosting Decision Trees (GBDT), and Extreme Gradient Boosting (XGBoost)—were used to evaluate the impact of these parameters on lithium adsorption. The grouped random splitting method limited data leakage and mitigated overfitting. XGBoost demonstrated the best performance, with an R² of 0.98 and a root-mean-squared error (RMSE) of 1.72. The SHAP values highlighted that operating parameters were the most influential, followed by adsorbent parameters and coexisting ion concentrations. Therefore, focusing on optimizing operating parameters or making targeted improvements on LIS based on operating conditions will enhance LIS performances in UWS. These insights are crucial for optimizing Li adsorption processes and designing effective inorganic LIS materials.

2d van der Waal SiC/borophene heterostructure as a promising anode for high-capacity Li ion battery: First principles study

We constructed SiC/borophene heterostructure based on the method of commensurate lattice with supercell approach and studied the structural, electronic and electrochemical properties using density functional theory (DFT). The interfacial binding energy of SiC/borophene is as high as −26.07 meV/Å2. Significant amounts of charge were found to drift from SiC to borophene, resulting in interfacial charge redistribution and increased Li binding affinity on the surfaces. The electronic properties of SiC/borophene showed pronounced metallic conductivity, a trait conducive to anodic applications in electrochemical cells. The calculated Li adsorption energy at the interface of SiC/borophene is −2.23 eV. Multiple layer adsorption is also observed, with the heterostructure retaining much of its structural integrity after adatom adsorption, indicating possible good cycling stability. At the maximum concentration, the Li storage capacity for SiC/borophene is 1980.63 mAh/g, surpassing a large variety of other reported 2D complexes. Also, an overall average operating voltage of 1.06 V is maintained in the structure, which is in proximity of the optimal 1.5 V threshold requisite for anodic operations. The diffusion energy barriers associated with lithium ion migration across the three distinct adsorption sites of the heterostructure all reveal a nominal magnitude with the lowest barrier energy of 0.54 eV at the top of borophene adsorption layer and site. These findings show that SiC/borophene could be used as an anode in very high-capacity lithium-ion batteries.

Enhanced performance of H-C3N2 monolayer as anode material for Li-ion batteries by phosphorus doping

Graphitic carbon nitride sheets (CxNy), which possess a two-dimensional structure similar to N-doped graphene, have been extensively studied as potential anode materials for ion batteries due to their high nitrogen content and porous defect sites that can serve as atomic storage sites for alkali metals. compared with most carbon nitride sheets, monolayer H-C3N2 has the characteristics of higher pyridinic nitrogen content and porosity, and can provide more Li adsorption sites, resulting in a superior theoretical capacity of 2791 mAh/g. However, the high diffusion barrier of 1.75 eV implies the low charge/discharge rate, which limits its application in lithium-ion batteries. Here, this paper demonstrates that doping P atoms in H-C3N2 (PC18N11) has some advantages for application in batteries. Specifically, monolayer PC18N11 exhibits excellent stability and conductivity, much higher theoretical specific capacity (3542 mAh/g). Moreover, PC18N11 exhibits metallic properties when Li-ion is adsorbed, the conductivity is improved, and the interaction between Li-ions will greatly reduce the diffusion barrier. These favorable properties indicate that P-doped H-C3N2 monolayer is a promising anode material for Li-ion batteries.

DFT study of lithium adsorption on silicon quantum dots for battery applications

Understanding lithium (Li) adsorption in silicon quantum dots (SiQDs) is crucial for optimizing Li-ion battery (LIB) anode materials. We systematically investigated Li adsorption in ten hydrogenated SiQDs (Si10H16, Si14H20, Si18H24, Si22H28, Si26H30, Si30H34, Si35H36, Si39H40, Si44H42, and Si48H46) across five adsorption sites (bridge(B), on-top(T), hollow-tetrahedral inner(Tdinner), hollow-tetrahedral surface(Tdsurface), and hollow-hexagonal(Hex)), utilizing density functional theory (DFT) with the M06–2X hybrid functional and 6-31G+(d) basis set. Findings identify Tdinner as the most favorable adsorption site, with a binding energy (Ebind) of 0.80–1.00 eV, dependent on SiQD size. The adsorption site exerts a more pronounced impact on Ebind than the cluster size. Multiple adsorptions in SiQDs show increased Ebind per Li atom with Li atom number. Molecular volume changes, independent of Li atom number but site-dependent, exhibit a maximum of 2.51 %. SiQD energy gap, influencing conductivity, varies with size, larger SiQDs being more conductive, especially with Li adsorption. Conclusively, our study recommends large-sized SiQDs as optimal LIB anode materials, offering high capacity, minimal volume expansion, and reasonable conductivity. This research addresses a theoretical gap, illuminating the impact of Li adsorption on SiQD molecular volumes and electronic structures, aiding in the design of enhanced capacity silicon anodes for LIB.

First-principles study of metal Li adsorption on RE-MoSe2 surface

This study focuses on the modification of the intrinsic MoSe2 using rare earth (RE) elements and investigates its structure, adsorption energy, magnetic properties and work function. Modification studies show that all doping models exhibit metallic properties and all introduce varying degrees of magnetism. In order to investigate the effect of modification means on the adsorption effect, the adsorption of Li on RE-MoSe2 at different sites was investigated by using first-principles density functional theory. It is found that although the doping of La element produces the strongest magnetism. However, its magnetism is significantly weakened or even disappears when Li is adsorbed on the Mo top site of the La-MoSe2 system. The adsorption energy of Li for the La-MoSe2 system is the opposite of what was concluded for the Ce-MoSe2 and Eu-MoSe2 systems. The adsorption stability of the Se top site of the La-MoSe2 system is the poorest, whereas it is the strongest in the other two systems. Research has shown that RE-MoSe2 could be a potential candidate for Li-absorbing materials.

Theoretical prediction on Irida-graphene monolayer as promising anode material for lithium-ion batteries

With the growing interest in energy storage technologies, the demand for alternative rechargeable batteries has become increasingly urgent. We evaluate the feasibility of a two-dimensional (2D) material, Irida-graphene (IG) monolayer, as an anode for lithium-ion batteries (LIBs) through first-principles calculations. IG monolayer, after Li adsorption, exhibits metallic property, suggesting the good electrical conductivity. Additionally, in comparison with IG bilayer, IG monolayer possesses low diffusion barriers (0.19–0.24 eV), high theoretical capacity (1115.8mA h/g), and low average open circuit voltage (0.317 V). Furthermore, under the influence of solvent effects, the adsorption performance becomes even more stable, and the theoretical capacity increases. These intriguing findings make IG monolayer great potentials for the anode of LIBs.

Phase transitions limit lithium adsorption in titanium-based ion sieves

Hydrogen titanium oxide (HTO) is a promising material in extracting lithium ions from dilute sources such as geothermal or oil/gas brines. However, experiments show limited Li adsorption in HTO compared to its theoretical maximum capacity, where all H atoms in HTO are replaced by Li that forms lithium titanium oxide (LTO). Here, ab initio molecular dynamics (AIMD) simulations show clear evidence of phase transitions at specific Li adsorption in pure or doped HTO/LTO, which directly predict their experimental maximum capacity. Analysis of thermodynamic properties as well as layered crystal structures show distinct Li-poor to Li-rich phase transitions in the pure, Mo-doped, and Fe-doped HTO/LTO. In addition, it is observed a second phase transition in the Fe-doped HTO/LTO in the Li-poor phases that further constrains Li adsorption. To the best of my knowledge, this is the first study that accurately predict the experimental capacities in ion sieves from first principle. More importantly, this study puts spotlights on phase transitions as an important consideration in molecular engineering developments of functional separation materials, such as the high-performance lithium-ion sieves presented herein.

The electronic and optical properties of graphdiyne modulated by adsorption of lithium: A first-principles calculation

To explore a novel two-dimensional semiconductor material with tunable bandgap, the adsorptive, electronic, and optical behaviors of lithium (Li) adsorption on graphdiyne (GDY) are studied by employing density functional theory based on first-principles calculations. The results demonstrate that Li adsorption on GDY exhibits high adsorption energy and a proper migration energy barrier, both of which are favorable for facilitating Li adsorption and desorption. Upon Li adsorption, charge transfer occurs from Li to C atoms along the C chain containing alkyne bonds, transforming the systems from p- to n-type semiconductors with the band gap decreasing slightly. Notably, the flexible adsorption/desorption capability of Li on GDY enables an adjustable and reversible change of decreasing/increasing the band gap through the change of the external field. Meanwhile, Li migration primarily occurs between the equivalent A sites, preserving the stable semiconductor characteristics of the system during the Li migration process. Additionally, the absorption coefficient and reflectivity for GDY with Li adsorption decrease in the infrared and visible regions, while maintaining high in the near ultraviolet range. In summary, GDY is not only a promising candidate for fast-charging/discharging Li-ion batteries, but also provides innovative valuable insights for applications in tunable optoelectronic devices.

The adsorptive, electronic, magnetic and optical performances of lithium-adsorbed 2D graphdiyne-like B–N–C compound: A first-principles calculation

A novel two-dimensional graphdiyne (GDY)-like B–N–C compound (BNDY) is designed. The investigation of the adsorptive, electronic, magnetic, and optical properties of lithium (Li) on BNDY reveals several intriguing discoveries. BNDY exhibits slightly lower Li adsorption energy and smoother diffusion barriers than GDY, suitable for rapid Li mobility. Following the adsorption of Li, charge transfers from Li to B, N, and C atoms along the C chain containing alkyne bonds, ultimately transforming the systems from p-to n-type semiconductors. Notably, it also induces a spin-splitting phenomenon, resulting in the generation of magnetic moments. Moreover, the absorption coefficient and reflectivity of BNDY with Li adsorption decrease in the infrared and visible regions, while maintaining high in the near ultraviolet range. In conclusion, BNDY is suitable for fast-charging/discharging Li-ion batteries, and Li adsorption plays an important role in modulating BNDY's properties, providing a theoretical foundation for applications in spintronic and optoelectronic devices.

Constructing Reversible Li Deposition Interfaces by Tailoring Lithiophilic Functionalities of a Heteroatom-Doped Graphene Interlayer for Highly Stable Li Metal Anodes.

Lithium (Li) metal has been regarded as the ideal anode for rechargeable batteries due to its low reduction potential and high theoretical capacity. However, the formation of fatal Li dendrites during repeated cycling shortens the battery life and causes serious safety concerns. Functionalized separators with electrically conductive and lithiophilic coating layers potentially inhibit dendrite formation and growth on Li metal anodes by providing nucleation sites for reversible Li deposition/stripping. In this work, we propose functionalized separators incorporating heteroatom-doped (N or B) graphene interlayers to modulate the Li nucleation behavior. The electronegative N-doping and electropositive B-doping were investigated to understand their regulation of the Li deposition behavior. With the heteroatom-doped graphene-coated separators, we observe significantly improved cycling stability along with enhanced charge transfer kinetics and low Li nucleation overpotential. This is attributed to the heteroatom-doped graphene interlayer expanding the surface area of the Li metal anode while providing additional space for uniform Li deposition/stripping, thus preventing undesirable side reactions. As a result, the formation of dendrites and pits on the Li metal anode surface is suppressed, demonstrating the protective effect of the Li metal anode. Interestingly, N-doped graphene-coated separators exhibit lower Li nucleation overpotentials than B-doped graphene-coated separators but rather lower average Coulombic efficiencies and reduced cycling stability. This implies that adequate adsorption on B-based sites, as opposed to the strong adsorption on N-based sites, improves the reversibility. Notably, the Li adsorption strength of the lithiophilic functional groups critically affects the reversibility, as observed by Li nucleation barrier measurements and atomistic simulations. This work suggests that interface engineering using conductive and lithiophilic materials can be a promising strategy for controlling Li deposition in advanced Li metal batteries.

MoSe2 monolayer as a two-dimensional anode material for lithium-ion batteries: A first-principles study

Nowadays, finding applicable electrode materials with high energy density and high cycle stability is highly desired in the field of lithium-ion batteries. MoSe2 monolayer has been experimentally synthesized and shows satisfactory metal anchoring capability, making it a potential candidate for energy storage devices. In this work, first-principles calculations are employed to investigate the potential of MoSe2 monolayers with different phases (1T, 1T′ and 1H) as anode materials. The results show that 1T′-MoSe2 monolayer has excellent thermal, dynamical and mechanical stability. In addition, 1T′-MoSe2 monolayer exhibits metallic property under Li adsorption, ensuring good electrical conductivity for efficient electron transport. The Li atom has a low diffusion barrier of 0.299 eV on 1T′-MoSe2 monolayer, which results in a good charge-discharge rate. 1T′-MoSe2 monolayer has a maximum Li storage capacity of 422 mA h/g and an open-circuit voltage of 0.21 V. Our work reveals the application of 1T′-MoSe2 monolayer as an anode material for lithium-ion batteries and promotes the design of energy storage materials based on two-dimensional transition metal dichalcogenides.

In situ designing an implanted hetero-interface of high adsorption energy in composite lithium anode towards high−rate lithium metal batteries

Lithium metal is considered as the ultimate anode material for next-generation Li based battery chemistries. The constituted lithium metal batteries (LMBs) specialize in high energy density, but the inherent dendritic lithium growth as well as the serious proliferation of native solid electrolyte interphase (SEI) have been impeding their practical application, in particular under the high-rate conditions of a more concentrated Li+ flux. Herein, we report a composite anode design, in which LiF/LiC as the products of the in situ spontaneous reductive defluorination between Li and poly(tetrafluoroethylene) (PTFE) are uniformly implanted in bulk metallic Li via facile mechanical kneading. The macroscopical composite anode creates a dispersion of lithiophilic nanodomains microscopically in bulk. The built-in LiF/LiC doping of high Li adsorption energy improves the affinity towards Li+ flux and avoids the Li+-adhesion-induced Li aggregation. The construction facilitates a dense while large granular plating as well as the generation of a thin, inorganic-rich SEI to synergistically ensure a dendrite-free Li deposition behavior. The improved plating reversibility and cycling stability are verified in forms of both symmetric cell under harsh conditions up to 30 mA cm−2@30 mAh cm−2 and high-areal-capacity Li||LiFeO4 full cell for 500 cycles at 3 C. This not only expands the state-of-the-art LMBs under high-loading and power-intensive scenarios, but also preliminarily evidences its scalable and industry-adaptable potential.

Bimetallic MOFs-Derived NiFe2O4/Fe2O3 Enabled Dendrite-free Lithium Metal Anodes with Ultra-High Area Capacity Based on An Intermittent Lithium Deposition Model.

In practical operating conditions, the lithium deposition behavior is often influenced by multiple coupled factors and there is also a lack of comprehensive and long-term validation for dendrite suppression strategies. Our group previously proposed an intermittent lithiophilic model for high-performance three-dimensional (3D) composite lithium metal anode (LMA), however, the electrodeposition behavior was not discussed. To verify this model, this paper presents a modified 3D carbon cloth (CC) backbone by incorporating NiFe2O4/Fe2O3 (NFFO) nanoparticles derived from bimetallic NiFe-MOFs. Enhanced Li adsorption capacity and lithiophilic modulation were achieved by bimetallic MOFs-derivatives which prompted faster and more homogeneous Li deposition. The intermittent model was further verified in conjunction with the density functional theory (DFT) calculations and electrodeposition behaviors. As a result, the obtained Li-CC@NFFO||Li-CC@NFFO symmetric batteries exhibit prolonged lifespan and low hysteresis voltage even under ultra-high current and capacity conditions (5 mA cm-2, 10 mAh cm-2), what's more, the full battery coupled with a high mass loading (9 mg cm-2) of LiFePO4 cathode can be cycled at a high rate of 5 C, the capacity retention is up to 95.2 % before 700 cycles. This work is of great significance to understand the evolution of lithium dendrites on the 3D intermittent lithiophilic frameworks.

BC cone-shaped anodes for lithium-ion batteries

The efficiency of lithium-ion batteries (LIBs) depends upon anode materials possessing high capacity. In present study, we investigate boron carbide cone anode (BCC) for LIBs. The first-principles density functional theory (DFT) method is used to design anode materials based on BCC for application in LIBs. We found that the BCC shows negative Li adsorption energies. Our results also revealed the fast diffusions of Li ion on the BCC with the small energy barrier of 0.34 eV. The storage capacity of BCC system rank among the highest capacity of anodes for LIBs, with value of 785 mAh/g. The low average open-circuit voltage (OCV) value of BCC system indicates that this anode can handle a large operating voltage in LIBs.