The demand for secondary batteries is increasing rapidly with the popularization of electric vehicles and the expansion of wireless electronic devices. However, the most widely used lithium-ion batteries are subject to frequent fire incidents, limiting market growth. To avoid flammability, solid electrolyte-based systems are gaining attention for next-generation lithium-ion batteries. However, challenges such as limitations in ionic conductivity and high manufacturing costs require further research and development. In this study, we aim to identify a new nitrogen-based solid electrolyte material that has not yet been widely explored. We propose a methodology for selecting the final material through high-throughput screening (HTS), detailing the methods used for material selection and performance evaluation. In addition, we present ab initio molecular dynamics (AIMD) calculations and results for nitrogen-substituted materials with carbon and oxygen replacements, including Arrhenius plots, activation energy, and the predicted conductivity at 300K for the material with the highest Li-ion conductivity. While the performance does not yet surpass the ionic conductivity and activity of conventional solid-state electrolytes, our results provide a systematic framework for exploring and screening new solid electrolyte materials. This methodology can also be applied to the exploration of different battery materials and is expected to contribute significantly to the innovation of next-generation energy storage technologies.

Due to the serious air pollution problem, interest in eco-friendly vehicles is increasing. Solving the problem of pollution will necessitate the securing of high energy storage technology for batteries, the driving force of eco-friendly vehicles. The reason for the continuing interest in the transition metal oxide LiMO2 as a cathode material with a layered structure is that lithium ions reveal high mobility in two-dimensional space. Therefore, it is important to investigate the effective intercalation and deintercalation pathways of Li+, which affect battery capacity, to understand the internal structure of the cathode particle and its effect on the electrochemical performance. In this study, for the cathode material, high nickel Ni0.8Co0.1Mn0.1(OH)2 precursor is synthesized by controlling the ammonia concentration. Thereafter, the shape of the primary particles of the precursor is investigated through SEM analysis; X-ray diffraction analysis is also performed. The electrochemical properties of LiNi0.8Co0.1Mn0.1O2 are evaluated after heat treatment.