| 학회 |
한국화학공학회 |
| 학술대회 |
2019년 가을 (10/23 ~ 10/25, 대전컨벤션센터) |
| 권호 |
25권 2호, p.2058 |
| 발표분야 |
촉매 및 반응공학 (Catalysis and Reaction Engineering) |
| 제목 |
Mechanistic Studies of CO2 Cycloaddition with Propylene Oxide (PO) to form Propylene Carbonate (PC): A Density Functional Theory Study |
| 초록 |
Chemical fixation of CO2 with propylene oxide (PO) to produce propylene carbonate (PC) is an attractive way to convert CO2 into valuable chemicals. The rate-limiting step of the reaction is the CO2 ring-opening step with the activation energy of ~30 kcal/mol. High temperature/pressure is necessary for this reaction to move forward because of the high activation barrier of the rate-limiting step of the reaction. Towards this end, development of a catalyst that can lower the activation barrier of the ring-opening reaction for CO2 cycloaddition reaction can help lower the operating cost of the reactor and is a highly active area of research, In this work, we carried out DFT calculations on Zn-/Co-ZIF-71 to evaluate the effect of different transition metals on ring-opening mechanism for CO2 cycloaddition reaction. |
| 저자 |
윤성현, 정용철
|
| 소속 |
부산대 |
| 키워드 |
촉매 |
| E-Mail |
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| 원문파일 |
초록 보기 |
