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
In the present study, the relationship between properties of different carbon materials and their impact on performance of VRLA （valve regulated lead acid） battery was studied. The material properties undertaken for...In the present study, the relationship between properties of different carbon materials and their impact on performance of VRLA （valve regulated lead acid） battery was studied. The material properties undertaken for the study are： surface area, conductivity and water absorption of the carbon. The electrode morphology revealed the uniform distribution of active material when high surface area carbon was added to NAM （negative active material）. The porosity of the plate also exhibited changes with respect to type of carbon materials added. The study further revealed that, the addition of high surface area carbon （-1,400 m^2/g） improves the charge acceptance of the battery with higher loading. Further improvement in charge acceptance was observed with addition of graphite to higher surface area carbon. Nevertheless, the float current of the battery got affected due to graphite loading and found there was no impact on shelf life of the battery in all the cases. The study demonstrates the need for customized ＂carbon formulation＂ to obtain the maximum performance out of the battery.展开更多
The charging kinetics of electric double layers （EDLs） is closely related to the performance of a wide variety of nanostructured devices including supercapacitors, electro-actuators, and electrolyte-gated transistor...The charging kinetics of electric double layers （EDLs） is closely related to the performance of a wide variety of nanostructured devices including supercapacitors, electro-actuators, and electrolyte-gated transistors. While room temperature ionic liquids （RTIL） are often used as the charge carrier in these new applications, the theoretical analyses are mostly based on conventional electrokinetic theories suitable for macroscopic electrochemical phenomena in aqueous solutions. In this work, we study the charging behavior of RTIL-EDLs using a coarse-grained molecular model and constant-potential molecular dynamics （MD） simulations. In stark contrast to the predictions of conventional theories, the MD results show oscillatory variations of ionic distributions and electrochemical properties in response to the separation between electrodes. The rate of EDL charging exhibits non-monotonic behavior revealing strong electrostatic correlations in RTIL under confinement.展开更多
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.
文摘In the present study, the relationship between properties of different carbon materials and their impact on performance of VRLA （valve regulated lead acid） battery was studied. The material properties undertaken for the study are： surface area, conductivity and water absorption of the carbon. The electrode morphology revealed the uniform distribution of active material when high surface area carbon was added to NAM （negative active material）. The porosity of the plate also exhibited changes with respect to type of carbon materials added. The study further revealed that, the addition of high surface area carbon （-1,400 m^2/g） improves the charge acceptance of the battery with higher loading. Further improvement in charge acceptance was observed with addition of graphite to higher surface area carbon. Nevertheless, the float current of the battery got affected due to graphite loading and found there was no impact on shelf life of the battery in all the cases. The study demonstrates the need for customized ＂carbon formulation＂ to obtain the maximum performance out of the battery.
基金This work was supported as part of the Fluid Interface Reactions, Structures and Transport （FIRST） Center, an Energy Frontier Research Center funded by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences. K. X. is grateful to the Chinese Scholarship Council for a visiting fellowship. Additional support was provided by National Natural Science foundation of China （No. 21276138） and Tsinghua University Foundation （No. 2013108930）. The numerical calculations were performed at the National Energy Research Sdentific Computing Center （NERSC）.
文摘The charging kinetics of electric double layers （EDLs） is closely related to the performance of a wide variety of nanostructured devices including supercapacitors, electro-actuators, and electrolyte-gated transistors. While room temperature ionic liquids （RTIL） are often used as the charge carrier in these new applications, the theoretical analyses are mostly based on conventional electrokinetic theories suitable for macroscopic electrochemical phenomena in aqueous solutions. In this work, we study the charging behavior of RTIL-EDLs using a coarse-grained molecular model and constant-potential molecular dynamics （MD） simulations. In stark contrast to the predictions of conventional theories, the MD results show oscillatory variations of ionic distributions and electrochemical properties in response to the separation between electrodes. The rate of EDL charging exhibits non-monotonic behavior revealing strong electrostatic correlations in RTIL under confinement.
