DFT investigation of 5-fluorouracil adsorption on Fe/Mg–N₄ carbon coordination frameworks: mechanistic insights
Journal of Saudi Chemical Society, vol.30, no.3, 2026 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 30 Issue: 3
- Publication Date: 2026
- Doi Number: 10.1007/s44442-026-00086-6
- Journal Name: Journal of Saudi Chemical Society
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Directory of Open Access Journals, Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest)
- Keywords: 5-fluorouracil, Adsorption, AIM, DFT, Environmental remediation, M–N₄–carbon coordination frameworks, NBO
- Open Archive Collection: Digital Heritage Collection
- Azerbaijan State University of Economics (UNEC) Affiliated: No
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.