본문 바로가기
HOME> 논문 > 논문 검색상세

논문 상세정보

International journal of refrigeration = Revbue internationale du froid v.74, 2017년, pp.399 - 411   SCI SCIE
본 등재정보는 저널의 등재정보를 참고하여 보여주는 베타서비스로 정확한 논문의 등재여부는 등재기관에 확인하시기 바랍니다.

MEcanisme de dEcomposition thermique du HFO-1234yf par une Etude de la DFT
Mechanism of thermal decomposition of HFO-1234yf by DFT study

Zhang, Hao (Key Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing 400030, China ); Liu, Chao (Key Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing 400030, China ); Xu, Xiaoxiao (Key Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing 400030, China ); Li, Qibin (College of Aerospace Engineering, Chongqing University, Chongqing 400030, China );
  • 초록  

    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.


  • 주제어

    HFO-1234yf .   Thermal decomposition .   Density function theory (DFT) .   HFO-1234yf .   Décomposition thermique .   Théorie de la fonctionnelle de la densité (DFT).  

 활용도 분석

  • 상세보기

    amChart 영역
  • 원문보기

    amChart 영역

원문보기

무료다운로드
  • 원문이 없습니다.

유료 다운로드의 경우 해당 사이트의 정책에 따라 신규 회원가입, 로그인, 유료 구매 등이 필요할 수 있습니다. 해당 사이트에서 발생하는 귀하의 모든 정보활동은 NDSL의 서비스 정책과 무관합니다.

원문복사신청을 하시면, 일부 해외 인쇄학술지의 경우 외국학술지지원센터(FRIC)에서
무료 원문복사 서비스를 제공합니다.

NDSL에서는 해당 원문을 복사서비스하고 있습니다. 위의 원문복사신청 또는 장바구니 담기를 통하여 원문복사서비스 이용이 가능합니다.

이 논문과 함께 출판된 논문 + 더보기