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Thermal stability and decomposition mechanism of HFO‐1336mzz(Z) as an environmental friendly working fluid: Experimental and theoretical study
Author(s) -
Huo Erguang,
Liu Chao,
Xin Liyong,
Li Xiaoxiao,
Xu Xiaoxiao,
Li Qibin,
Wang Shukun,
Dang Chaobin
Publication year - 2019
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.4599
Subject(s) - thermal decomposition , dissociation (chemistry) , chemistry , thermal stability , fourier transform infrared spectroscopy , decomposition , density functional theory , molecule , chemical decomposition , bond dissociation energy , analytical chemistry (journal) , computational chemistry , chemical engineering , organic chemistry , engineering
Summary HFO‐1336mzz(Z) is a promising working fluid used in high‐temperature heat pump and organic Rankine cycle (ORC) system because of its environmental friendly features and good thermal performance. In this work, a test system is designed to assess the thermal stability of HFO‐1336mzz(Z). The fluoride ion concentration is used as an indicator of HFO‐1336mzz(Z) dissociation. The experimental results show that the pressure has a great effect on the dissociation of HFO‐1336mzz(Z) and the dissociation temperatures of HFO‐1336mzz(Z) at 2.1, 3.1, and 4.0 MPa for 24 hours are 310°C to 330°C, 290°C to 310°C, and 270°C to 290°C, respectively. The decomposition products of HFO‐1336mzz(Z) are measured by a Fourier transform infrared spectrometer (FTIR); the main decomposition products are HF, CF 4 , CHF 3 , C2F 4 , C 2 F 6 , C 2 HF 5 , and C 3 F 8 . Finally, density functional theory (DFT) method is used to study the decomposition mechanism of HFO‐1336mzz(Z). The main initial decomposition reaction is the fracture of CC bond into C–C bond, and then the CF 3 group is separated from HFO‐1336mzz(Z) molecule to produce CF 3 radical. H, F‐abstraction, and combination reactions are important in the consequent reactions to generate the main decomposition products.