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[Analysis Case] Evaluation of Reduction Resistance of LIB Electrolyte by Quantum Chemistry Calculations

Comparison of the reduction resistance of solvents and additives in the electrolyte, and estimation of the structure of decomposition products is possible.

A film (SEI) is formed at the interface between the anode of lithium-ion batteries (LIB) and the electrolyte, and its characteristics significantly affect battery performance. Research and development of functional electrolytes aimed at generating films with excellent ionic conductivity that contribute to the stability of batteries is underway. Quantum chemical calculations can be utilized in the design of such electrolytes and films. This document evaluates the electron affinity of solvents and additives in LIB electrolytes through quantum chemical calculations and assesses their reduction resistance. Additionally, the structure of reduction products can be estimated from bond dissociation energy. Measurement methods: Computational science, AI, data analysis Product field: Secondary batteries Analysis purpose: Composition evaluation, chemical bonding state evaluation For more details, please download the document or contact us.

• Company：一般財団法人材料科学技術振興財団　MST
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