IMPROVED DESIGN OF METAL-ORGANIC FRAMEWORKS FOR CO2 CAPTURE BY MULTI-SCALE SIMULATIONS

摘要

Recently, microporous crystalline metal-organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs), which are composed of metallic joints [e.g., Zr4O(CO2)6 for MOFs and Zn(II) or Co(II) for ZIFs] and organic struts (e.g., 1,4-benzenedicarboxylate for MOFs and imidazolate for ZIFs), represent exceptional porosity (up to 90 %) and a high surface area (up to 10,000 m~2/g), which has motivated many studies to investigate the utility of using these materials as a CO2 adsorbent.