Density Functional Theory for Determining Adsorptive Strength of Highly Porous Crystalline Materials

Perfluoroalkyl substances (PFAS) are a large family of chemicals which, due to their strong fluorinated carbon backbone, are difficult to remove through conventional means. They also cause adverse health effects, including immune system issues and cancer. This leads to a need for novel remediation techniques, including new materials. One potential candidate are metal-organic frameworks (MOFs), a large class of highly porous coordination polymers, owing to their high adsorption capacity, large variety of structures, and ability for functionalization. While MOFs show promise, research thus far has been limited to well-known MOF structures. It can be costly to synthesize new MOFs, and with higher risk of failure. In this work we used Density Functional Theory (DFT) to study the adsorption of PFAS molecules in MOFs and other porous materials to gain physical insights. In particular, we studied the MOF74 structure, as well as various covalent-organic frameworks (COFs). A high throughput approach is also being used to generate large amounts of data describing PFAS interactions with these porous materials. This lays the groundwork for future calculations to identify new porous materials for enhanced PFAS remediation.