Investigation of two-dimensional hf-based MXenes as the anode materials for li/na-ion batteries: A DFT study

Density functional theory calculations are performed to investigate electronic properties and Li/Na storage capability of Hf₃C₂ and its derivatives (uniform passivated: Hf₃C₂T₂ [T = F, O, OH] and hybrid passivated: Hf₃C₂F_xO_2-x and Hf₃C₂O_x(OH)_2-x [x = 1.0, 1.5]). For Hf₃C₂ monolayer, it has excellent performance, such as good conductivity, low diffusion energy barrier, low open circuit voltage, and high storage capacities (Li(1034.70 mAh g⁻¹), Na(444.90 mAh g⁻¹)), providing the most prospective as anode material. However, due to the unsaturated dangling bonds of surface Hf, so it is easily passivated. For the uniform passivated ones, Hf₃C₂T₂, show higher diffusion barriers and lower storage capacities than bare monolayer Hf₃C₂. Nevertheless, compared with uniform passivated ones, the hybrid passivated derivative, Hf₃C₂F_1.5O_0.5 and Hf₃C₂OOH possess a lower energy barrier and a better storage capacity. Therefore, Hf₃C₂F_1.5O_0.5 and Hf₃C₂OOH are deemed to be a suitable candidate as anode electrode material for Li-ion batteries. © 2019 Wiley Periodicals, Inc.     

Tin nanoparticles embedded in ordered mesoporous carbon as high-performance anode for sodium-ion batteries

Tin (Sn) has been considered as an attractive anode material for sodium-ion batteries (SIBs) due to its high theoretical capacity (847 mAh g^?1). Nevertheless, its low conductivity and large volume change during cycling essentially prevent the possibility of high capacity and long-term cycle for SIBs. In this work, Sn nanoparticles are well embedded into the highly ordered mesoporous carbon (CMK-3) matrix (Sn@CMK-3) using a facile sonochemical method combined with heat treatment. The resultant Sn@CMK-3 nanohybrid electrode delivers an initial charge capacity of 412 mAh g^?1 at 100 mA g^?1. A reversible capacity of 337 mAh g^?1 is obtained after 200 cycles, indicating the good cycle stability of the nanohybrid structure. The electrode also shows a potential rate capability, which maintains a capacity of 228 mAh g^?1 at 1000 mA g^?1. When the current density returns to 50 mA g^?1, the capacity goes back to 381 mAh g^?1, with a capacity retention of 86.9%. The enhanced sodium storage performance of Sn@CMK-3 nanohybrid can be related to the synergistic effect between CMK-3 and Sn.

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Graphical abstract Sn@CMK-3 nanohybrid with Sn nanoparticles uniformly distributed into the highly ordered mesoporous carbon matrix exhibited good cycling performance and rate capability.

     

FeBO3 as a low cost and high-performance anode material for sodium-ion batteries

The research of borate materials as sodium-ion batteries (SIBs) anode is still in the early stages, but the boron polyoxoanions are attracting intense interest due to their low atomic weight and high electronegative features. In this work, FeBO₃ was prepared with low-cost raw materials and evaluated as SIBs anode. The FeBO₃ shows a high reversible capacity of 328 mAh/g at the current density of 0.4 A/g. In addition, the electrochemical performance of FeBO₃ can be improved by carbon coating. The prepared carbon-coated FeBO₃ composite has a reversible capacity of 426 mAh/g (at 0.4 A/g) and an outstanding rate capability of 272 mAh/g (at 1.6 A/g). Furthermore, the sodium storage mechanism of FeBO₃ was studied by in-situ XRD and ex-situ XPS.     

Carbon anode materials from polysiloxanes for lithium ion batteries

Three kinds of silicon-containing disordered carbons have been prepared by pyrolysis of polysiloxanes with different amounts of phenyl side groups. X-ray powder diffraction, X-ray photoelectron spectroscopy and electrochemical capacity measurements were performed to study their behaviors. Graphite crystallites, micropores, and silicon species affect their electrochemical performances. All of them present high reversible capacities, >372 mAh/g. Since the graphite crystallites are very small, they contribute very little to reversible capacity. The number of micropores produced by gas emission during the heat-treatment process decides whether they exhibit reversible capacity. Si mainly exists in the form C–Si–O and influences the irreversible capacity. There is no evident capacity fading in the first ten cycles, indicating promising properties for these disordered carbons.     

锂离子电池锡基复合氧化物负极材料的研究

采用共沉淀法制备了SnSbO2.5和SnGeO3两种锡基复合氧化物粉末.XRD分析表明,这两种锡基复合氧化物的共同特点是在27°～28°处有波峰,属无定型结构.将其分别作为锂离子电池负极材料的活性物质,利用恒电流电池测试仪研究它们的电化学性能.实验表明,这两种锡基复合氧化物都有较高的电化学容量,SnSbO2.5的可逆容量为1200mA·h/g,SnGeO3的可逆容量为750mA·h/g.这两种锡基复合氧化物的电化学容量远高于碳材料(石墨的理论容量为372mA·h/g),因此,这两种锡基复合氧化物可以作为锂离子电池负极材料的候选材料.     

Tea-derived carbon materials as anode for high-performance sodium ion batteries

Sodium-ion batteries (SIB) have attracted widespread attention in large-scale energy storage fields owing to the abundant reserve in the earth and similar properties of sodium to lithium. Biomass-based carbon materials with low-cost, controllable structure, simple processing technology, and environmental friendliness tick almost all the right boxes as one of the promising anode materials for SIB. Herein, we present a simple novel strategy involving tea tomenta biomass-derived carbon anode with enhanced interlayer carbon distance (0.44 nm) and high performance, which is constructed by N,P co-doped hard carbon (Tea-1100-NP) derived from tea tomenta. The prepared Tea-1100-NP composite could deliver a high reversible capacity (326.1 mAh/g at 28 mA/g), high initial coulombic efficiency (ICE = 90% at 28 mA/g), stable cycle life (262.4 mAh/g at 280 mA/g for 100 cycles), and superior rate performance (224.5 mAh/g at 1400 mA/g). Experimental results show that the excellent electrochemical performance of Tea-1100-NP due to the high number of active N,P-containing groups, and disordered amorphous structures provide ample active sites and increase the conductivity, meanwhile, large amounts of microporous shorten the Na⁺ diffusion distance as well as quicken ion transport. This work provides a new type of N,P co-doped high-performance tomenta-derived carbon, which may also greatly promote the commercial application of SIB.     

Nano-structured phosphorus composite as high-capacity anode materials for lithium batteries

More than LiP service: The adsorption of red phosphorus into porous carbon provides a composite anode material for lithium-ion batteries. The amorphous nano phosphorus, in the carbon matrix, shows highly reversible lithium storage with high coulombic efficiencies and stable cycling capacity of 750?mAh per gram composite.     

Nanosized anatase titanium dioxide loaded porous carbon nanofiber webs as anode materials for lithium-ion batteries

Nanosized anatase titanium dioxide loaded porous carbon nanofibers (TiO₂/PCNFs) were prepared from electrospun TiO(OAc)₂/PAN/PMMA composite precursor fibers with different amount of PMMA porogen, which were sequentially heat-treated in different environments. Electrochemical measurement results show that these as-prepared TiO₂/PCNFs present higher cyclic reversible capacity than the TiO₂/CNFs counterpart (without PMMA porogen in its precursor fibers). Among the as-prepared TiO₂/PCNFs samples, the representative TiO₂/PCNFs (the mass ratio of PAN to PMMA is 3:1) exhibits the best high-rate performance with a high stable capacity retention about 200 mAhg^{− 1} at a current density as high as 800 mAg^{− 1}. This novel TiO₂/PCNFs composite material opens up a promising application in high-power lithium-ion batteries.     

Sn-Al合金作为锂电池负极材料的第一性原理研究

采用基于密度泛函理论的第一性原理平面波赝势方法计算了不同Al含量的固溶体Sn-Al合金的总能量与电子结构,得到Sn0.7Al0.3合金比例最适合用于锂离子电池Sn基合金材料,并对Sn0.7Al0.3合金嵌锂后的各种物理性质和电化学性质进行了理论计算,发现该固溶体合金相具有较稳定的电化学嵌锂电位和良好的充放电循环性能.同时采用磁控溅射制备了该合金薄膜材料,测试结果与理论计算具有较好的一致性.     

室温固相反应助力制备氮硫共掺杂碳限域的FeCoS2复合物用于高性能钠离子电池负极

利用室温固相自组装反应制备Co (Ⅱ)和Fe (Ⅱ)双席夫碱配合物,随后在硫粉存在下中温热处理,使该配合物同时发生热解碳化和固相硫化反应,从而获得N、S共掺杂碳限域的FeCoS₂纳米复合物(记为FeCoS₂⊂NSC)。通过粉末X射线衍射、透射电镜、X射线光电子能谱和热重分析技术分别对纳米复合物的物相、形貌结构、组分和含量等进行物理表征,并通过循环伏安、恒电流充放电技术测试其电化学储钠性能。研究结果表明,最优化条件下制备的复合物(FeCoS₂⊂NSC-7001)中FeCoS₂粒子的平均尺寸约为3.4 nm,且被均匀限域在N、S共掺杂的碳基体中;该复合物作为钠离子电池负极时,在0.1 A·g^-1的电流密度下经过300次充放电循环,其可逆充电比容量仍高达310.4 mAh·g^-1;即使在5 A·g^-1的大电流密度下,其充电比容量也高达146.0 mAh·g^-1,呈现优异的电化学储钠性能。     

Tin phosphide-carbon composite as a high-performance anode active material for sodium-ion batteries with high energy density

Tin phosphide(Sn₄P₃)is a promising anode material for sodium-ion batteries because of its relatively large theoretical capacity,appropriate Na⁺ alloying potential,and good cyclic stability.Herein,the Sn₄P₃ embedded into a carbon matrix with good rate performance and long cycle life is reported.The Sn₄P₃-C composite exhibits excellent rate performance(540 mAh g^-1 at 5 A g^-1)and the highest reversible capacity(844 mAh g^-1 at 0.5 A ^g-1)among Sn4P3-based anodes reported so far.Its reversible capacity is as high as 705 mAh g^-1 even after 100 cycles at 0.5 A g^-1.Besides,its initial Coulomb efficiency can reach 85.6%,with the average Coulomb efficiency exceeding 99.75%from the 3rd to 100th cycles.Na₂C₆O₆ is firstly used as a cathode when Sn₄P₃ acts as anode,and the Na-Sn₄P₃-C//Na₂C₆O₆ full cell shows excellent electrochemical performance.These results demonstrate that the Sn₄P₃-C composite prepared in this work displays high-rate capability and superior cyclic performance,and thus is a potential anode for sodium ion batteries.     

Surface-fluorinated graphite anode materials for Li-ion batteries

Surface modification of graphite powder has been performed by chemical fluorination using elemental fluorine at 200 °C and 300 °C. This process leads to an increase of the BET surface area due to partial CC bond breaking. Surface analyses performed by secondary ions mass spectrometry have shown that the H + O content at the surface of graphite is significantly decreased by this fluorination treatment. Fluorinated graphite powders have been tested as negative electrodes in Li-ion battery, chronopotentiometry measurements have shown that the fluorinated graphite exhibits better electrochemical performances than raw graphite powder notably due to an increase of the surface area which allows the storage of a higher amount of lithium into the host lattice. In addition, impedance measurements performed in a delithiated state have shown a significant decrease of the total cell resistance, i.e. a decrease of both the charge transfer resistance and the resistance related to the solid electrolyte interface (SEI) layer.     

Polyaniline encapsulated silicon nanocomposite as high-performance anode materials for lithium ion batteries

Polyaniline encapsulated silicon (Si/PANI) nanocomposite as anode materials for high-capacity lithium ion batteries has been prepared by an in situ chemical polymerization of aniline monomer in the suspension of Si nanoparticles. The obtained Si/PANI nanocomposite demonstrates a reversible specific capacity of 840 mAh g^?1 after 100 cycles at a rate of 100 mA g^?1 and excellent cycling stability. The enhanced electrochemical performance can be due to that the polyaniline (PANI) matrix offers a continuous electrically conductive network as well as enhances the compatibility of electrode materials and electrolyte as a result of suppressing volume stress of Si during cycles and preventing the agglomeration of Si nanoparticles.     

Cotton-derived oxygen/sulfur co-doped hard carbon as advanced anode material for potassium-ion batteries

Hard carbon is regarded as promising anode materials for potassium-ion batteries(KIBs)owing to their low price and easy availability.However,the limited rate capability still needs to be improved.Herein,we demonstrate the fabrication of oxygen/sulfur co-doped hard carbon through a facile hydrolyzationsulfuration process of skimmed cotton.The simultaneous dopants significantly improve potassium ion diffusion rate.When served as the anode for KIBs,this hydrolyzed hard carbon delivered a high reversible capacity(409 mAh/g at 0.1 A/g),superior rate capability(135 mAh/g at 2 A/g)and excellent cyclability(about 120 mAh/g overt 500 cycles at 2 A/g).This work provides a facile strategy to prepare low-cost doped-hard carbon with superior potassium storage property.     

溶胶-凝胶前驱体喷雾干燥法制备钠离子电池Na_2Ti_3O_7@MWCNTs负极材料

本文采用溶胶-凝胶前驱体喷雾干燥法制备了Na2Ti3O7@MWCNTs(多壁碳纳米管)复合材料,用于钠离子电池的负极.这种方法得到的Na2Ti3O7球形壳层包裹纳米Na2Ti3O7@MWCNTs复合材料的结构与用固相烧结法、简单溶胶-凝胶法制备的Na2Ti3O7-MWCNTs复合材料在电化学性能上相比,具有倍率性能好、小电流下50次循环后比容量衰减小等优势.     

Manganese oxide nanoparticle-loaded porous carbon nanofibers as anode materials for high-performance lithium-ion batteries

Mn-based oxide-loaded porous carbon nanofiber anodes, exhibiting large reversible capacity, excellent capacity retention, and good rate capability, are fabricated by carbonizing electrospun polymer/Mn(CH₃COO)₂ composite nanofibers without adding any polymer binder or electronic conductor. The excellent electrochemical performance of these organic/inorganic nanocomposites is a result of the unique combinative effects of nano-sized Mn-based oxides and carbon matrices as well as the highly-developed porous composite nanofiber structure, which make them promising anode candidates for high-performance rechargeable lithium-ion batteries.     

中间相Si-Cu合金作为锂离子电池负极材料的第一性原理研究

采用第一性原理平面波赝势法,对中间相Si-Cu合金作为锂离子电池负极材料的嵌脱锂机理进行研究.结果表明,4个Si-Cu合金相中Si0.125Cu0.875合金相具有最低的体积膨胀系数及最低的嵌锂电位,导电性在4个合金相中排第二位,具有最佳的电化学综合性能.     

Recent progress in liquid electrolytes for lithium metal batteries

Li metal batteries are revived as the next-generation batteries beyond Li-ion batteries. The Li metal anode can be paired with intercalation-type cathodes LiMO₂ and conversion-type cathodes such as sulfur and oxygen. Then, energy densities of Li/LiMO₂ and Li/S,O₂ batteries can reach 400 Whkg^?1 and more than 500 Whkg^?1, respectively, which surpass that of the state-of-the-art LIB (280 Whkg^?1). However, replacing the intercalation-type graphite anode with the Li metal anode suffers from low coulombic efficiency during repeated Li plating/stripping processes, which leads to short cycle lifetime and potential safety problems. The key solution is to construct a stable and uniform solid electrolyte interphase with high Li⁺ transport and high elastic strength on the Li metal anode. This review summarizes recent progress in improving the solid electrolyte interphase by tailoring liquid electrolytes, a classical but the most convenient and cost-effective strategy.     

Co3O4@graphene composites as anode materials for high-performance lithium ion batteries

This paper reports on the synthesis of Co(3)O(4)@graphene composites (CGC) and their applications as anode materials in lithium ion batteries (LIBs). Through a chemical deposition method, Co(3)O(4) nanoparticles (NPs) with sizes in the range of 10-30 nm were homogeneously dispersed onto graphene sheets. Due to their high electrical conductivity, the graphene sheets in the CGC improved the electrical conductivity and the structure stability of CGC. CGC displayed a superior performance in LIBs with a large reversible capacity value of 941 mA hg(-1) in the initial cycle with a large current density and an excellent cyclic performance of 740 mA hg(-1) after 60 cycles, corresponding to 88.3% of the theoretical value of CGC, owing to the interactions between graphene sheets and Co(3)O(4) NPs anchored on the graphene sheets. This synthesis approach may find its application in the design and synthesis of novel electrode materials used in LIBs.     

Porous Si/C composite as anode materials for high-performance rechargeable lithium-ion battery

A novel porous silicon was synthesized through a magnesiothermic reduction method of molecular sieve for the first time, the porous silicon was used as anode material, which shows a high initial specific capacity of 2018.5 mAh/g with current density of 0.1 A/g.