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

IF 1.8 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences Pub Date : 2026-06-25 DOI:10.1007/s12039-026-02509-8

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

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Abstract

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 (E_ads = –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

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Ag修饰增强氧化镁纳米笼间苯二酚药物检测传感性能的密度泛函理论研究

本文利用密度泛函理论（DFT）研究了Ag修饰对氧化镁纳米笼中间苯二酚（RES）检测能力的增强。利用6-311+G(d,p)/LANL2DZ基集的M06-2X泛函，我们系统地分析了原始和ag修饰的Mg12O12纳米笼的结构、电子和热力学性质。结果表明，ag修饰使HOMO-LUMO间隙减小了50.5%（从7.57 eV减小到3.74 eV），显著改善了电荷转移特性。Ag-MgO体系表现出优异的RES吸附性能（Eads = -21.7 kcal.mol-1）， RES结合后能隙减少25.4%，而原始MgO仅减少5.9%。自然键轨道分析表明，Ag轨道介导的电荷转移（0.28 |e|）增强，而概念DFT参数显示电负性（4.70→3.06 eV）和电子硬度（4.70→2.50 eV）降低，表明反应性提高。传感器的恢复时间可调，从7.8×103 s（可见光）到0.78 s（紫外线照射）通过调制解吸屏障。这些发现表明，ag修饰的MgO纳米笼具有高灵敏度和可调节的响应动力学特性，是一种有前途的选择性RES检测平台。图形抽象

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来源期刊

Journal of Chemical Sciences CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

3.10

自引率

5.90%

发文量

107

审稿时长

1 months

期刊介绍： Journal of Chemical Sciences is a monthly journal published by the Indian Academy of Sciences. It formed part of the original Proceedings of the Indian Academy of Sciences – Part A, started by the Nobel Laureate Prof C V Raman in 1934, that was split in 1978 into three separate journals. It was renamed as Journal of Chemical Sciences in 2004. The journal publishes original research articles and rapid communications, covering all areas of chemical sciences. A significant feature of the journal is its special issues, brought out from time to time, devoted to conference symposia/proceedings in frontier areas of the subject, held not only in India but also in other countries.