PNNL

Abstract

Metal-organic framework (MOFs) derived nanoscale porous materials are widely deployed in carbon capture, but the CO2 capacity is varied by different post-treatments, and its mechanism is still unclear. Herein, we prepared UiO-66 and treated it with methanol solvent and thermal activation approaches, which showed ~3 times enhanced CO2 capacities from 15.1 mg/g to 45.0 mg/g and excellent recyclability of 10 cycles. The methanol treatment efficiently removes the residual guest molecules, including N, N-dimethylformamide (DMF), dangling organic linkers, and their derivatives in the micropores (~0.8 nm) of UiO-66 and improves the surface area, pore volume, and void fraction to enhance the CO2 capacity close to the ideal UiO-66 materials. The molecular dynamic simulation also proved a good linear relationship between the surface areas, void fraction, and CO2 capacity. This work provides a deep understanding of the MOFs activation mechanism and its applications in CO2 capture.