In order to operate advanced electrode materials which storing high energy density, advanced electrolytes should also be developed. Material simulation is helpful when developing electrolyte materials. However, although many simulations related to the electrolyte development have been reported, many results have not yet played a leading role, but have focused on understanding or interpreting experiments. Thus, researchers in electrolyte material simulation have been developing more reliable simulation techniques. To establish those simulation methods, complementary research on experiments and simulations should be performed: i. Establish a hypothesis of the function of the electrolyte materials. ii. Experiment to test the performance of the electrolyte materials. iii. Perform an experimental analysis to verify the function. iv. Perform a theoretical simulation to compare with an experimental result. v. Verify the hypothesis and understand the function. vi. Develop the designing and screening factors based on the comparison of experiments, analysis, and simulations. Because not only the properties at the material level but also the structure at the battery system level have a significant effect on the performance of the electrolyte materials, rather than blindly trusting the development factors based on the simplified mechanism, the mechanism of the electrolyte materials must be continuously developed. For the purpose of commercializing Ni-rich oxides (LiNi0.88Co0.08Mn0.04O2) as a next generation of positive electrode material for Li-ion batteries, we are recently pursuing the development of electrolytes. Here, we introduce the electrolyte development process and achievement, including our understanding of degradation of Ni-rich oxides in battery applications and the function of electrolyte materials, and the simulation model at the molecular level and the material screening using high-throughput techniques.

High-throughput ab-initio screening of electrolytes for Ni-rich oxide materials in Li-ion batteries

256th National Meeting (2018)

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