Room: Park Tower 8228
Kinley Gómez-Rosa - University of Puerto Rico, Mayaguez, PR
Co-Author(s): Maria C. Curet-Arana, University of Puerto Rico, Mayaguez, PR
Emerging contaminants (ECs) are pollutants of growing concern because a significant amount of these contaminants does not count with regulations and could cause undesirable effects on humans and ecosystems, even if present at low concentrations. Because water treatment plants do not remove or degrade ECs efficiently using their conventional procedures, a cost-effective method for the removal of these contaminants is necessary. The ECs analyzed in this work are acetylsalicylic acid (aspirin), bisphenol A (plastics), caffeine, carbamazepine, clofibric acid (pesticide) and salicylic acid. Adsorption is a promising method for the removal of these pollutants due to their low implementation cost, high efficiency and simple operating design. The faujasite zeolite (FAU) is an adsorbent material with structures characterized by frameworks of SiO4 and AlO4 linked together and surrounding a cation. In this analysis, FAU was exchanged with the transition metal cations copper (Cu), nickel (Ni) and zinc (Zn). To study the adsorption of the ECs in FAU, a DFT analysis was made using ?B97XD as the functional, and the basis sets 6-31+g** for Si, O, C, N, Cl and H and LANL2DZ for the metal cations. Three different structures of the FAU, where the positions of the aluminum atoms changed, were analyzed to determine the most stable one. The selected structure was used to perform the adsorption analyses in vacuum and considering the effect of the solvent. It is expected that the most electronegative sites of the contaminants interact with the metal cations in the FAU. For the adsorption of aspirin, caffeine and carbamazepine in Zn-FAU, this is confirmed. Based on NBO charges calculations, it is also expected that the ECs interact better with Zn-FAU than with Ni- and Cu-FAU. Frequency calculations will be made once the interaction results are obtained to quantify changes in electrostatic potentials upon adsorption and interaction with the solvent.
Funder Acknowledgement(s): Nanotechnology Center for Biomedical, Environmental, and Sustainability Applications Phase II (CREST)
Faculty Advisor: Maria Curet-Arana, firstname.lastname@example.org
Role: All calculations and analyses were conducted by Kinley Gómez-Rosa