Mechanism of thermal decomposition of HFO-1234yf by DFT study

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• 作者：Hao Zhang^a ; Chao Liu^a ; ^{liuchao@cqu.edu.cn} ; Xiaoxiao Xu^a ; Qibin Li^b
• 关键词：HFO-1234yf ; Thermal decomposition ; Density function theory (DFT)
• 刊名：International Journal of Refrigeration
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：74
• 期：Complete
• 页码：399-411
• 全文大小：3526 K
• 卷排序：74

文摘

The mechanism of thermal decomposition of CF3CFCH2 is investigated firstly by using DFT method. Twenty-two reaction pathways and seven products of thermal decomposition of CF3CFCH2 are discussed. The excited triplet state of CF3CFCH2 plays an important role in the initial decompositions stage. H radical and CF3 radical play a dominant role in thermal decomposition of HFO-1234yf.