Ab Initio Calculations of Thermal Decomposition Mechanism of LiPF6-Based Electrolytes for Lithium-Ion Batteries
Source abstract
Abstract
Ab initio molecular orbital calculations were done to examine the thermal decomposition mechanism of LiPF 6 -based electrolyte such as LiPF 6 dissolved into carbonate ester. We focused our study on LiPF 6 decomposition (LiPF 6 + H 2 O → LiF + POF 3 + 2HF) and ethylene carbonate decomposition (EC + POF 3 → CO 2 + CH 2 FCH 2 OPF 2 O). Intrinsic reaction coordinate calculations showed that the latter reaction has a significantly high reaction barrier more than 3 eV. However, we found that it may be reduced by 0.97 eV by considering PF 6 − ion which acts as a kind of catalyst in the reaction. Although POF 3 triggers EC ring opening reaction unless both Li + and PF 6 − ions are considered in the model, it remains a spectator in the C-O bond breaking reaction of diethyl carbonate (DEC) by PF 6 − .
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Research context
OpenAlex topics: Advancements in Battery Materials · Advanced Battery Materials and Technologies · Advanced Battery Technologies Research
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