Mechanism of amoxicillin adsorption by ferrihydrites: Experimental and computational approaches

Author(s)

Souza, Taiane G. F. ; Olusegun, Sunday J. ; Galvao, Breno R. L. ; Da Silva, Juarez L. F. ; Mohallem, Nelcy D. S. ; Ciminelli, Virginia S. T.

• Document type: Journal article
• Source: JOURNAL OF MOLECULAR LIQUIDS; v. 373, p. 10-pg., 2023-01-18.

Abstract

The fixation of amoxicillin (AMX) by soils is a strategy to minimize the contamination of plants and groundwater by this antibiotic. Ferrihydrite (Fh) is a mineral largely found in the soil, and capable of removing emerging contaminants, such as AMX. To better understand the role of this mineral on AMX retention, nanoparticles containing 0, 10, and 20 mol% of Al, a common substitute for iron in Fh, were synthesized. Ferrihydrites showed AMX adsorption capacity superior (75 mg g-1) to other common soil constituents. The optimum pH for the AMX adsorption by the studied materials (Fh-0 %Al, Fh-10 %Al, and Fh-20 %Al) was pH 4. This condition favors electrostatic attraction (AMX-carboxyl/Fh), though experi-ments demonstrated this is not the main mechanism of adsorption. Raman and Fourier transform infra-red spectroscopies combined with a theoretical approach using the density functional tight-binding method showed the bidentate binuclear complexation of the AMX -COO- group with the Fh particle as the main adsorption mechanism. The Al substitution decreases AMX uptake. The effect was attributed to the increase of surface OH, thus avoiding CH3 interaction with the Fh surface. The interaction mecha-nism suggests that a strong AMX fixation on Fh-rich natural soil will occur, preventing water contamina-tion and allowing for further biotic degradation.(c) 2023 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Research Grants - Research Centers in Engineering Program
• FAPESP's process: 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Multi-user Equipment Program