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<p>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.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月26日

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  • Inam Joudah Radhi,
  • Israa Qhtan Abdul Amir,
  • Zahraa M. Shaker,
  • Somayeh Soleimani-Amiri,
  • Huseyn A. Imanov,
  • Azadeh Khanmohammadi,
  • Esmail Vessally

摘要

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.