Aluminium MOF as a selective sensor for atrazine with docking and computational insight

Area of Science:

• Materials Science
• Electrochemistry
• Environmental Science

Background:

• Accurate detection of herbicides like atrazine (ATZ) is crucial for environmental and public health.
• Existing methods for ATZ detection can be complex or lack selectivity.
• Metal-organic frameworks (MOFs) show promise as sensing materials due to their tunable structures.

Purpose of the Study:

• To synthesize an aluminium-based metal-organic framework (Al-MOF) for selective electrochemical detection of atrazine (ATZ).
• To investigate the interactions between the Al-MOF and ATZ using computational methods.
• To evaluate the performance of the Al-MOF sensor for ATZ detection in various water samples.

Main Methods:

• Synthesis of an Al-MOF using 2,6-naphthalenedicarboxylic acid (2,6-NDC).
• Electrochemical detection of ATZ using a modified carbon paste electrode.
• Docking simulations and quantum chemical calculations to study molecular interactions.
• Characterization of the Al-MOF structure, composition, and morphology.
• Testing in diverse water samples (drinking water, wastewater) with interference studies.

Main Results:

• The Al-MOF exhibited strong binding affinity and electronic interaction with ATZ.
• The Al-MOF modified electrode showed enhanced sensitivity and selectivity for ATZ detection.
• The sensor demonstrated consistent performance and reproducibility across different water samples.
• Detection was optimal in 0.1 M HCl and selective against other pesticides.
• The sensing mechanism was identified as predominantly adsorption-controlled.

Conclusions:

• The synthesized Al-MOF is a stable and effective material for electrochemical ATZ sensing.
• The Al-MOF-based sensor provides a selective, sensitive, and reliable method for ATZ detection.
• This approach offers a practical and affordable solution for real-world environmental monitoring of herbicides.