화학공학소재연구정보센터
학회 한국화학공학회
학술대회 2018년 봄 (04/25 ~ 04/27, 창원컨벤션센터)
권호 24권 1호, p.259
발표분야 분리기술
제목 Epoxide cycloaddition to CO2 in MOF-508: A Computational Investigation
초록 Cycloaddition reaction can be used to combine CO2 with epoxides to produce useful chemicals, such as cyclic carbonates. Generally, these type of reactions are carried out at an elevated temperature and pressure, which requires a lot of energy, and have low conversion rates. Metal-organic frameworks (MOFs) are a porous materials that can be used as a catalyst for such reaction. In this work, we used grand canonical Monte Carlo (GCMC) simulations to characterize active sites in MOF-508. Density Functional Theory (DFT) calculations are subsequently carried out to elucidate the reaction pathway for the cycloaddition reaction. 
저자 남수명, Robin Babu, 정용철
소속 부산대
키워드 CO2 분리; Non-CO2 분리
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