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Snaring pesticides at carbon nitride interfaces – A molecular-level DFT perspective
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DOI：10.1016/j.molliq.2026.129646.png)
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Abstract
En 中文
• Pristine g-C₃N₄ binds pesticides weakly through noncovalent interactions. • Fe doping creates strong Fe…X (X = N, O, S, Cl) sites that greatly enhance adsorption and charge transfer. • Fe-g-C₃N₄ shows far stronger and more favorable adsorption thermodynamics. • Fe-site adsorption alters optical features, causing spectral shifts and new modes. • Fe-g-C₃N₄ is a high-affinity, tunable adsorbent for effective pesticide removal.
Keywords:
g-C₃N₄
Fe doping
pesticide adsorption
DFT
interfacial interactions
Journal
IF:
5.2
Papers:
2.5W
Citations:
9.0W
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