揭示C4N3作为持久性有机污染物新型传感表面的潜力：一项DFT研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-17 DOI:10.1016/j.comptc.2025.115193

Mehvish Perveen , Muhammad Zahid , Javed Iqbal , Hafeez Anwar

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引用次数: 0

摘要

持久性有机污染物（POPs）在生物系统中的积累会造成严重的环境和公众健康风险。本研究探讨了氮化碳（C4N3）作为检测持久性有机污染物的传感材料的可行性。计算了三种模式POPs对二苯并呋喃（DB）、苯并芘（BP）和苯并二氧嘧啶（BX）的吸附特性。吸附能（Ead）说明了范德华相互作用，非共价相互作用分析和分子分析中原子的量子理论进一步证明了这一点。利用分子静电势、自然键轨道分析、态密度计算和电子局域化函数对体系（DB@C4N3、BP@C4N3和BX@C4N3）的电子性质进行了评价。NBO分析表明电荷从C4N3表面转移到被分析物。利用过渡状态理论评估系统的可重用性，确定系统的恢复时间。这些结果为潜在地利用C4N3表面用于针对环境中主要持久性有机污染物的传感器提供了理论基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Unveiling the potential of C4N3 as a novel sensing surface for persistent organic pollutants: A DFT study

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Unveiling the potential of C4N3 as a novel sensing surface for persistent organic pollutants: A DFT study

Persistent organic pollutants (POPs) pose severe environmental and public health risks due to their accumulation in biological systems. This study investigates the feasibility of carbon nitride (C₄N₃) as a sensing material for the detection of POPs using DFT studies. The adsorption characteristics of three model POPs dibenzofuran (DB), benzopyrene (BP), and benzodioxine (BX) were calculated. The adsorption-energies (Ead) illustrate Van-der Waals interactions, further evidenced by the non-covalent interaction analysis and quantum-theory of atoms in molecules analysis. The electronic properties of the systems (DB@C₄N₃, BP@C₄N₃, and BX@C₄N₃) were evaluated using the molecular electrostatic potential, natural bond orbital analysis, density of state calculations, and electron-localization function. NBO analysis indicated charge transfer from the C₄N₃ surface to the analytes. The recovery time was determined using transition-state theory to assess the reusability. These results offer a theoretical basis for potentially utilizing the C₄N₃ surface in sensors that target major POPS in the environment.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.