Improving Carbon Dioxide Storage Capacity of Metal Organic Frameworks by Lithium Alkoxide Functionalization: A Molecular Simulation Study

• DOI: 10.1021/acs.jpcc.6b01119
• Publication Date: 2016-05-03T16:03:48Z
• Authors: Jianbo Hu; Jing Liu; Yang Liu; Xiao Yang
• Keywords: Surface Modification; Alkoxide; Carbon fibers

Metal organic frameworks (MOFs) represent a new kind of porous solid and have shown promising potential for carbon dioxide (CO2) capture separation. In this work, grand canonical Monte Carlo simulations were performed to explore lithium alkoxide functionalization improving CO2 adsorption capacity in HKUST-1, MOF-143, MOF-399. The results show that remarkably improves the uptake ability all three kinds MOFs at 298 K, especially low-pressure range. amount lithium-functionalized HKUST-1 increased more than 1700% compared with its unfunctionalized form 1 kPa. Furthermore, extension linkers leads lower range due isosteric heat, but higher high-pressure resulting from increase total free volume. Specifically, incorporation Li atoms onto induced shift preferential sites CO2. molecules first adsorbed around MOFs.