Wang Zhaoxiang

First Principles Study on NaxLi1−xFePO4 As Cathode Material for Rechargeable Lithium Batteries

The electronic structure and ionic dynamic properties of pure and Na doped (Li site) LiFePO4 have been investigated by first-principles calculations. The band gap of the Na doped material is much narrow than that of the undoped one, indicating of better electronic conductive properties. First-principles based molecular dynamic simulations have been performed to examine the migration energy barriers for the Li ion diffusion. The results shown that the energy barriers for Li diffusion decreased a little along the one-dimensional diffusion pathway, indicating that the ionic conductive property is also improved, as compared with the high valance doping (such as Cr) cases.

Highly Efficient Dye-Sensitized Solar Cells Using a Composite Electrolyte Consisting of LiI(CH3OH)4-I2, SiO2Nano-Particles and an Ionic Liquid

Solid-state electrolyte LiI(CH3OH)4-I2 is used in dye-sensitized solar cells (DSSCs). The DSSCs using only the LiI(CH3OH)4-I2 electrolyte show very poor performance due to the quick crystal growth of LiI(CH3OH)4. In order to improve the performance of DSSCs, we prepare a composite electrolyte by adding SiO2 nano-particles and an ionic liquid, 1-methyl-3-ethylimidazolium iodide, into the original solid-state electrolyte. High efficiency of 4.3% is achieved by applying this composite electrolyte to DSSCs.

Temperature-Dependent Dynamic Properties of LixMn2O4 in Monte Carlo Simulations

Monte Carlo (MC) simulations are used to simulate the voltage profile and the ionic conductivity s of Li ions in LixMn2O4 and its dependence on the lithium concentration x. The open circuit potential shows clearly the two plateaus in the charge/discharge curve, which agrees well with the experimental results. The two plateaus become more and more steep when the temperature is increased. The simulated ionic conductivity shows an M-shaped curve in the plot of ionic conductivity σ versus x when the simulation temperature is low. Interestingly, the minimum valley, which lies at the middle single-phase area near x = 0.5, disappears gradually when the temperature increases to 453 K.