Theoretical kinetic and mechanistic studies on the reactions of dodecafluoro-2-methylpentan-3-one with OH and H radicals

In order to reveal the flame suppression mechanism of dodecafluoro-2-methylpentan-3-one (C₆F₁₂O) in lithium-ion battery fire, the related chemical reaction kinetics on C₆F₁₂O and active radicals were investigated. In this work, all possible reaction pathways in the addition, abstraction and substitution process were considered and calculated. The results show that the reaction between C₆F₁₂O and active radicals mainly comes from the carbonyl, and the addition and subsequent bond-breaking reactions between C₆F₁₂O and active radicals are the main reaction channels. The abstraction and substitution contribute less to the reaction mechanism. The suppression effect of C₆F₁₂O mainly comes from the reaction between the C₆F₁₂O and subsequent products with H/OH radicals. The effect of C₆F₁₂O on the system toxicity is mainly related to the reaction between C₆F₁₂O and H radicals.