What question did this study set out to answer?

This research aims to understand how 5-fluorouracil interacts with metal carbon coordination frameworks to evaluate ecological risks.

May 28, 2026Open Access

DFT investigation of 5-fluorouracil adsorption on Fe/Mg–N₄ carbon coordination frameworks: mechanistic insights

Key Points

This research aims to understand how 5-fluorouracil interacts with metal carbon coordination frameworks to evaluate ecological risks.
Utilized density functional theory (DFT) for computational analysis.
Conducted geometry optimization and electronic analyses (AIM, NBO).
Compared adsorption trends of Fe(II) and Mg(II) coordination frameworks.
Fe(II)-N₄-CCFs show stronger adsorption energy and charge transfer compared to Mg(II)-N₄-CCFs.
Findings indicate partial covalent Fe–O bonding influences adsorption strength.
Insights into aqueous adsorption mechanisms are provided despite gas-phase calculations.

Abstract

Pharmaceutical residues like 5-fluorouracil (5-FU) are emerging contaminants in aquatic environments, posing ecological risks. This research utilizes density functional theory (DFT) to examine the adsorption of 5-FU on Fe(II)/Mg(II)-N₄ carbon coordination frameworks (M-N₄-CCFs). Geometry optimization, adsorption energy, and electronic analyses (AIM, NBO) reveal that Fe(II)-N₄-CCFs exhibit stronger adsorption and charge transfer than Mg(II)-N₄-CCFs due to partial covalent Fe–O bonding. Despite calculations being conducted in the gas phase, the trends offer insights into aqueous adsorption mechanisms. The strong affinity of Fe(II)-N₄-CCFs highlights their potential as efficient nanoadsorbents for pharmaceutical removal and environmental remediation.

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