Molecular modeling and systematic evaluation of metal-organic frameworks for CO ₂ capture

A significant challenge in CO ₂ capture is the design of new adsorbents with improved properties. Metal-organic frameworks (MOFs) are a new class of nanoporous materials synthesized in a "building-block" approach that may open up new options for understanding and designing improved sorbents. MOFs are synthesized by the self-assembly of metal vertices interconnected by organic linker molecules. The rational synthesis approach opens up the possibility of incorporating a wide variety of functional groups into the materials. We have used molecular modeling to predict CO ₂ adsorption in a variety of MOFs under conditions relevant for carbon capture. The simulations provide detailed information on the mode of adsorption, as well as predictions of the adsorption isotherms and heats of adsorption. In addition, we will address the question of how to quickly assess the growing number of new materials for their applicability in CO ₂ separations.