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<p>This study explores the structural, electronic, and adsorption properties of silicon carbide nanoribbons with armchair and zigzag edges (SiC-NR<sub>AZ</sub>) for the removal of isoquinoline (IQ) from water. The optimized nanoribbon structures exhibit stable geometries, with minor variations in bond lengths and angles upon functionalization with CHO and COOH groups. Binding energy calculations confirm the stability of pristine and functionalized SiC-NR<sub>AZ</sub>, ensuring their feasibility for adsorption applications. Electronic structure analysis reveals a tunable highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap, which decreases with Z-edge modifications and functionalization, enhancing charge transfer interactions with IQ molecules. Non-covalent interaction (NCI) analysis highlights the dominant role of van der Waals forces in IQ adsorption. Recovery studies demonstrate that functionalized SiC-NR<sub>AZ</sub> maintain their adsorption efficiency over multiple cycles, ensuring reusability. Optical studies indicate shifts in absorption spectra upon functionalization, suggesting improved adsorption capabilities. Adsorption studies confirm strong interactions between IQ and functionalized SiC-NR<sub>AZ</sub>, validating their potential for water purification.</p> Graphical Abstract <p></p>

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Tuning Silicon Carbide Nanoribbons for Isoquinoline Capture in Water Treatment: Structural and Electronic Insights

  • 期刊论文

  • 发表日期：

    2025年8月14日

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  • Hazem Abdelsalam,
  • Mahmoud A. S. Sakr,
  • Ghada M. Abdelrazek,
  • Nahed H. Teleb,
  • Omar H. Abd-Elkader,
  • Qinfang Zhang

摘要

This study explores the structural, electronic, and adsorption properties of silicon carbide nanoribbons with armchair and zigzag edges (SiC-NRAZ) for the removal of isoquinoline (IQ) from water. The optimized nanoribbon structures exhibit stable geometries, with minor variations in bond lengths and angles upon functionalization with CHO and COOH groups. Binding energy calculations confirm the stability of pristine and functionalized SiC-NRAZ, ensuring their feasibility for adsorption applications. Electronic structure analysis reveals a tunable highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap, which decreases with Z-edge modifications and functionalization, enhancing charge transfer interactions with IQ molecules. Non-covalent interaction (NCI) analysis highlights the dominant role of van der Waals forces in IQ adsorption. Recovery studies demonstrate that functionalized SiC-NRAZ maintain their adsorption efficiency over multiple cycles, ensuring reusability. Optical studies indicate shifts in absorption spectra upon functionalization, suggesting improved adsorption capabilities. Adsorption studies confirm strong interactions between IQ and functionalized SiC-NRAZ, validating their potential for water purification.

Graphical Abstract