First-principle calculation was used to investigate the magnetic properties, electronic structure and bonding mechanism of FeF2. By calculating the lattice parameters and magnetic moment as a function of effective int...First-principle calculation was used to investigate the magnetic properties, electronic structure and bonding mechanism of FeF2. By calculating the lattice parameters and magnetic moment as a function of effective interaction parameter （Ueff）, it is found that the optimum value of Uefr is equal to 4 eV, the magnetic moment is 3.752 μB and the value of c/a is 0.704, which are in good agreement with the experiment results. Simultaneously, on the basis of GGA＋U method, the electronic structure and bonding mechanism of FeF2 were investigated by the analysis of electron localization function, Bader charge and total charge density. The results show that the bonding behavior between Fe and F atoms is a combination of ionic and covalent bond.展开更多
The graphite was modified by mild oxidation, and the effects of modification temperature and soaking time on the characteristics of graphite were investigated. The structure and characteristics of the graphite were de...The graphite was modified by mild oxidation, and the effects of modification temperature and soaking time on the characteristics of graphite were investigated. The structure and characteristics of the graphite were determined by X-ray diffraction, scanning electron microscopy, BET surface area, particle size analysis and electrochemical measurements. The results show that the modified graphite has a better-developed crystallite structure, larger average particle diameter, smaller surface area, and better electrochemical characteristics than the untrented graphite. The sample mild-oxidized at 600℃ for 3h has the best electrochemical performances with a reversible capacity of 304.5mA·h/g, a irreversible capacity of 66.4mA·h/g, and a initial coulombic efficiency of 82.1%. The charge/discharge properties and a cycling stability of the prototype lithium ion batteries with modified graphite as anodes are improved. Its capacity retention ratio at the 200th cycle is enhanced from 66.75% to 90.15%.展开更多
State of Charge (SOC) determination is an increasingly important issue in battery technology. In addition to the immediate display of the remaining battery capacity to the user, precise knowledge of SOC exerts additio...State of Charge (SOC) determination is an increasingly important issue in battery technology. In addition to the immediate display of the remaining battery capacity to the user, precise knowledge of SOC exerts additional control over the charging/discharging process which in turn reduces the risk of over-voltage and gassing, which degrade the chemical composition of the electrolyte and plates. This paper describes a new approach to SOC determination for the lead-acid battery management system by combining Ah-balance with an EMF estimation algorithm, which predicts the battery’s EMF value while it is under load. The EMF estimation algorithm is based on an equivalent-circuit representation of the battery, with the parameters determined from a pulse test performed on the battery and a curve-fitting algorithm by means of least-square regression. The whole battery cycle is classified into seven states where the SOC is estimated with the Ah-balance method and the proposed EMF based algorithm. Laboratory tests and results are described in detail in the paper.展开更多
Inorganic additives-added PEO-based solid composite polymer electrolyte (SCPE) was prepared using solution casting method. The effects of LiNi0.8Co0.2O2 on the physical and chemical properties of the electrolyte were ...Inorganic additives-added PEO-based solid composite polymer electrolyte (SCPE) was prepared using solution casting method. The effects of LiNi0.8Co0.2O2 on the physical and chemical properties of the electrolyte were investigated. The products were characterized by X-ray diffraction (XRD), Fourier transform infrared spectrometer (FTIR) and differential scanning calorimetry (DSC). The electrochemical performances of SCPE were measured. Results show that properties of the SCPE are improved significantly by adding LiNi0.8Co0.2O2 into PEO polymer electrolyte. Its conductivity reaches 5×10-4 S/cm(25 ℃) while retaining good mechanical and processing properties.展开更多
NaxCoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of NaxCoO2 during sodium...NaxCoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of NaxCoO2 during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of NaxCoO2, it is found that the oxygen atom surrounding Co of the CoO6 octahedral screens the coulomb potential produced by sodium vacancy in NaxCoO2, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the Na CoO2 lattice. Thus, during the insertion/extraction of sodium ion from Na CoO2, the CoO6 octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries.展开更多
基金Foundation item: Project (20871101) supported by the National Natural Science Foundation of ChinaProject (09C945) supported by the Scientific Research Fund of Hunan Provincial Education Department,China
文摘First-principle calculation was used to investigate the magnetic properties, electronic structure and bonding mechanism of FeF2. By calculating the lattice parameters and magnetic moment as a function of effective interaction parameter （Ueff）, it is found that the optimum value of Uefr is equal to 4 eV, the magnetic moment is 3.752 μB and the value of c/a is 0.704, which are in good agreement with the experiment results. Simultaneously, on the basis of GGA＋U method, the electronic structure and bonding mechanism of FeF2 were investigated by the analysis of electron localization function, Bader charge and total charge density. The results show that the bonding behavior between Fe and F atoms is a combination of ionic and covalent bond.
基金Project (2002 87) surported by Key Problem Study Plan of Science and Technology of Hunan Province
文摘The graphite was modified by mild oxidation, and the effects of modification temperature and soaking time on the characteristics of graphite were investigated. The structure and characteristics of the graphite were determined by X-ray diffraction, scanning electron microscopy, BET surface area, particle size analysis and electrochemical measurements. The results show that the modified graphite has a better-developed crystallite structure, larger average particle diameter, smaller surface area, and better electrochemical characteristics than the untrented graphite. The sample mild-oxidized at 600℃ for 3h has the best electrochemical performances with a reversible capacity of 304.5mA·h/g, a irreversible capacity of 66.4mA·h/g, and a initial coulombic efficiency of 82.1%. The charge/discharge properties and a cycling stability of the prototype lithium ion batteries with modified graphite as anodes are improved. Its capacity retention ratio at the 200th cycle is enhanced from 66.75% to 90.15%.
文摘State of Charge (SOC) determination is an increasingly important issue in battery technology. In addition to the immediate display of the remaining battery capacity to the user, precise knowledge of SOC exerts additional control over the charging/discharging process which in turn reduces the risk of over-voltage and gassing, which degrade the chemical composition of the electrolyte and plates. This paper describes a new approach to SOC determination for the lead-acid battery management system by combining Ah-balance with an EMF estimation algorithm, which predicts the battery’s EMF value while it is under load. The EMF estimation algorithm is based on an equivalent-circuit representation of the battery, with the parameters determined from a pulse test performed on the battery and a curve-fitting algorithm by means of least-square regression. The whole battery cycle is classified into seven states where the SOC is estimated with the Ah-balance method and the proposed EMF based algorithm. Laboratory tests and results are described in detail in the paper.
基金Sponsored by the Heilongjiang Province Post-Doctoral Foundation and Harbin Science Foundation(Grant No.2007RFXXG014)
文摘Inorganic additives-added PEO-based solid composite polymer electrolyte (SCPE) was prepared using solution casting method. The effects of LiNi0.8Co0.2O2 on the physical and chemical properties of the electrolyte were investigated. The products were characterized by X-ray diffraction (XRD), Fourier transform infrared spectrometer (FTIR) and differential scanning calorimetry (DSC). The electrochemical performances of SCPE were measured. Results show that properties of the SCPE are improved significantly by adding LiNi0.8Co0.2O2 into PEO polymer electrolyte. Its conductivity reaches 5×10-4 S/cm(25 ℃) while retaining good mechanical and processing properties.
基金Project(51472211)supported by the National Natural Science Foundation of ChinaProject(2012CK1006)supported by Scientific and Technical Achievement Transformation Fund of Hunan Province,China
文摘NaxCoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of NaxCoO2 during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of NaxCoO2, it is found that the oxygen atom surrounding Co of the CoO6 octahedral screens the coulomb potential produced by sodium vacancy in NaxCoO2, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the Na CoO2 lattice. Thus, during the insertion/extraction of sodium ion from Na CoO2, the CoO6 octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries.
