Molecular Simulation of Carbon Capture in a Series of Isoreticular Zeolitic Imidazolate Materials

摘要

The combustion of fossil fuels has led to atmospheric accumulation of greenhouse gases, which continuously increases the threat of global warming. Carbon-capture technologies are promising solutions for reducing the release of greenhouse gases in the atmosphere. The high porosity, high thermal stability, and unusually high chemical stability of Zeolitic Imidazolate Frameworks (ZIFs) make them promising materials and ideal candidates for carbon-capture applications. Here, we present simulation results of CO_2 adsorption up to 80 bar in a series of five isoreticular ZIFs, which allow the direct assessment of the role ZIF functionalization in CO_2 adsorption. The calculated adsorptions agree well with experimental data. The simulation results suggest that electrostatic interactions produced by the ZIF frameworks, the symmetry of their functionalization, and the free volume are controlling factors to consider in the optimization of ZIFs for CO_2 adsorption. The principal CO_2 adsorption sites in the ZIFs are also reported.