Abstract
Emerging Contaminants (ECs) are compounds recently introduced in the environment and associated with the modern lifestyle. Many of these substances arrive in water bodies by sewage, presenting toxic effects to living organisms. Since conventional water treatment methodologies are not able to remove them, adsorptive methods using Metal-Organic Frameworks (MOFs) as adsorbents are quite promising for this purpose. Therefore, understanding the adsorptive mechanisms involving these materials is important to design optimized adsorbents. In this work, the adsorption properties of MOF subunits were evaluated for the ECs atrazine, caffeine, and triclosan using computational simulations based on Density Functional Theory. The choice of the metallic subunit showed to be determinant to the MOFs design, since the ECs coordinate in these sites, besides the possibility of establishing hydrogen bonds. The adsorption of possible coexisting species (Cl-, HSO4-, and H2PO4-) was also investigated and observed as relevant interferents to be considered in the adsorptive methodologies.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
