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<p>This density functional theory (DFT) study investigates the enhancement of resorcinol (RES) detection capabilities in magnesium oxide (MgO) nanocages through Ag decoration. Using the M06-2X functional with 6-311+G(d,p)/LANL2DZ basis sets, we systematically analyzed the structural, electronic, and thermodynamic properties of pristine and Ag-decorated Mg<sub>12</sub>O<sub>12</sub> nanocages. Results demonstrate that Ag-decoration reduces the HOMO-LUMO gap by 50.5% (from 7.57 to 3.74 eV), significantly improving charge transfer characteristics. The Ag–MgO system exhibits superior RES adsorption (<i>E</i><sub>ads</sub> = –21.7 kcal.mol<sup>–1</sup>) with a 25.4% reduction in energy gap upon RES binding, compared to only 5.9% for pristine MgO. Natural bond orbital analysis reveals enhanced charge transfer (0.28 |<i>e</i>|) mediated by Ag orbitals, while conceptual DFT parameters show decreased electronegativity (4.70 → 3.06 eV) and electronic hardness (4.70 → 2.50 eV), indicating improved reactivity. The sensor's recovery time is tunable from 7.8×10<sup>3</sup> s (visible light) to 0.78 s (UV irradiation) through modulation of desorption barriers. These findings establish Ag-decorated MgO nanocages as promising platforms for selective RES detection, combining high sensitivity with adjustable response dynamics.</p> Graphical abstract <p></p>

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Enhancing the sensing performance of magnesium oxide nanocages for resorcinol drug detection through Ag decoration: A density functional theory study

  • 期刊论文

  • 发表日期：

    2026年6月25日

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  • Farideh Zargarzadeh Dezfoli,
  • Zohreh Saadati,
  • Mahboobeh Salehpour,
  • Fereydoon Khazali

摘要

This density functional theory (DFT) study investigates the enhancement of resorcinol (RES) detection capabilities in magnesium oxide (MgO) nanocages through Ag decoration. Using the M06-2X functional with 6-311+G(d,p)/LANL2DZ basis sets, we systematically analyzed the structural, electronic, and thermodynamic properties of pristine and Ag-decorated Mg12O12 nanocages. Results demonstrate that Ag-decoration reduces the HOMO-LUMO gap by 50.5% (from 7.57 to 3.74 eV), significantly improving charge transfer characteristics. The Ag–MgO system exhibits superior RES adsorption (Eads = –21.7 kcal.mol–1) with a 25.4% reduction in energy gap upon RES binding, compared to only 5.9% for pristine MgO. Natural bond orbital analysis reveals enhanced charge transfer (0.28 |e|) mediated by Ag orbitals, while conceptual DFT parameters show decreased electronegativity (4.70 → 3.06 eV) and electronic hardness (4.70 → 2.50 eV), indicating improved reactivity. The sensor's recovery time is tunable from 7.8×103 s (visible light) to 0.78 s (UV irradiation) through modulation of desorption barriers. These findings establish Ag-decorated MgO nanocages as promising platforms for selective RES detection, combining high sensitivity with adjustable response dynamics.

Graphical abstract