Computational Investigation of Sensing and Capture Mechanisms of Contaminants Using Nanoporous Materials for Environmental Remediation

Nanoporous materials, such as metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs), have emerged as promising candidates for the effective capture and removal of contaminants from air and water, owing to their tunable structures and high surface areas. We employ first-principles computational methods to explore the adsorption characteristics of various pollutants, including phosphate species, volatile organic compounds (VOCs), and carbon dioxide, in different MOF and COF architectures. We examine how the choice of metal centers and defect concentrations in MOFs influence binding interactions, revealing their effects on contaminant sequestration efficiency. In parallel, we explore the potential of COFs for sequestering radioactive actinides, assessing the strength of adsorbate interactions and selectivity in the presence of competing ions. Our findings indicate distinct binding modes that dictate adsorption strength, with trends suggesting enhanced performance in frameworks with open metal sites or tailored functional groups. By elucidating the mechanisms behind host-guest interactions in both MOFs and COFs, this study provides crucial insights into the design of advanced materials aimed at addressing pressing environmental challenges such as water pollution and radioactive contamination.