Abstract
ABSTRACT The inerting mechanism of the new flame retardants to flammable gases was investigated theoretically. All calculations were performed at the level of M06-2X/6-311 + G(d,p) using the density function method. Five different reaction pathways of traditional flame retardant group CF3 and 2,3,3,3-tetrafluoropropene (R1234yf) were calculated. Then, three novel flame retardant groups (BF2, BCl2 and BI2) for R1234yf were compared under the same reaction path. The results showed that the reaction energy barrier of the novel flame retardant groups was smaller than that of CF3, and the heat release was larger. It revealed that the flame retardant effect of the novel flame retardant groups is better than that of the traditional flame retardant group CF3. Furthermore, the deep discussions were made to the reconstruction of flame retardant molecules, which drew a material system map for the new flame retardant groups. Based on the analysis of environmental protection, flammability and thermophysical properties, new environment-friendly flame retardants suitable for different application fields can be obtained.
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