MEcanisme de dEcomposition thermique du HFO-1234yf par une Etude de la DFT
Mechanism of thermal decomposition of HFO-1234yf by DFT study
Abstract Twenty-two chemical reaction pathways of thermal decomposition of 2,3,3,3-tetrafluoro-1-propene (HFO-1234yf, CF 3 CFCH 2 ) are proposed to investigate the formation mechanism of some possible products (CF 3 H, CF 4 , HF, H 2 ) by using density function theory (DFT) simulations with M06-2X/6–311++(d,p) level of theory. The results point out that the ground state CF 3 CFCH 2 will excite into the lowest triplet state CF 3 CF-CH 2 favorably in the first step with an energy barrier of 264.67 kJ mol −1 and pathway 5 is the most preferred route of homolytic cleavage reactions with the lowest energy barrier of 205.70 kJ mol -1 . F radical is hard to generate during thermal decomposition processes because of its higher energy barrier. H radical and CF 3 radical play a dominant role in thermal decomposition of HFO-1234yf. H-abstraction and F-abstraction reactions are proposed in subsequent radical attacking chain reactions. CF 3 H and H 2 are easier to be generated due to their lower energy barriers. Our work presents the mechanism of thermal decomposition of HFO-1234yf from the molecule level and provides a reference for studying the thermal stability of other working fluids. Highlights The mechanism of thermal decomposition of CF 3 CFCH 2 is investigated firstly by using DFT method. Twenty-two reaction pathways and seven products of thermal decomposition of CF 3 CFCH 2 are discussed. The excited triplet state of CF 3 CFCH 2 plays an important role in the initial decompositions stage. H radical and CF 3 radical play a dominant role in thermal decomposition of HFO-1234yf.
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