Surface and edge functionalization of carbon nanotubes with iron oxide for enhanced gas sensing: A theoretical investigation

IF 4.1 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Sensors and Actuators A-physical Pub Date : 2025-04-09 DOI:10.1016/j.sna.2025.116565

Anton R. El Zanin , Sergey V. Boroznin , Irina V. Zaporotskova , Natalia P. Boroznina , Nachimuthu Venkatesh , Govindhasamy Murugadoss

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引用次数: 0

Abstract

Carbon nanotubes (CNTs) functionalized with metal oxides exhibit enhanced properties due to synergistic effects, making them attractive for electrochemical sensors, energy storage, and catalytic applications. This study investigates the surface and edge functionalization of CNTs with iron oxide (Fe₃O₄) for gas sensing using quantum-chemical methods. We examine the interaction of Fe₃O₄ with both zigzag and armchair CNTs through density functional theory (DFT) calculations, analyzing surface and edge modification mechanisms. The results demonstrate stable adsorption complexes, with edge-functionalized CNTs exhibiting higher adsorption energies than surface-modified counterparts. Key parameters such as adsorption distances, electronic structure, density of states (DOS), and energy gap variations are systematically evaluated, revealing dependence on CNT geometry, adsorption site, and functionalization type. Furthermore, the interaction of CNT-Fe₃O₄ composites with methane (CH₄) and carbon dioxide (CO₂) is modeled, showing physisorption accompanied by measurable changes in electronic properties and charge distribution. The energy gap modulation and charge transfer mechanisms suggest tunable sensitivity, enabling tailored nanocomposite design for specific applications. Notably, edge-modified CNT (6,0) exhibits unique charge redistribution, with electron transfer from Fe to C atoms and additional C→O transfer due to oxide restructuring. These findings highlight CNT-Fe₃O₄ composites as promising candidates for high-performance gas sensors, with potential applications in environmental monitoring and medical diagnostics. The theoretical framework provides insights into structure-property relationships, guiding the development of advanced sensing materials with enhanced selectivity and sensitivity for detecting trace gases, metals, and organic molecules. This work paves the way for next-generation sensor devices with optimized performance through controlled nanomaterial functionalization.

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由于协同效应，与金属氧化物功能化的碳纳米管（CNTs）显示出更强的性能，使其在电化学传感器、能量存储和催化应用方面具有吸引力。本研究采用量子化学方法研究了氧化铁（Fe₃O₄）在 CNT 表面和边缘的功能化，用于气体传感。我们通过密度泛函理论 (DFT) 计算研究了氧化铁与人字形和扶手形 CNT 的相互作用，分析了表面和边缘修饰机制。结果表明，边缘功能化的 CNT 具有稳定的吸附复合物，其吸附能高于表面改性的 CNT。系统地评估了吸附距离、电子结构、状态密度 (DOS) 和能隙变化等关键参数，揭示了与 CNT 几何形状、吸附位点和官能化类型的关系。此外，还模拟了 CNT-Fe₃O₄ 复合材料与甲烷（CH₄）和二氧化碳（CO₂）的相互作用，结果表明物理吸附伴随着电子特性和电荷分布的可测量变化。能隙调制和电荷转移机制表明灵敏度是可调的，从而可针对特定应用设计量身定制的纳米复合材料。值得注意的是，边缘改性的 CNT (6,0) 表现出独特的电荷再分布，电子从 Fe 原子转移到 C 原子，并且由于氧化物重组而产生额外的 C→O 转移。这些发现突出表明，CNT-Fe₃O₄ 复合材料有望成为高性能气体传感器的候选材料，并有可能应用于环境监测和医疗诊断。该理论框架深入揭示了结构-性能关系，为开发具有更高的选择性和灵敏度、可用于检测痕量气体、金属和有机分子的先进传感材料提供了指导。这项工作为通过可控纳米材料功能化实现性能优化的下一代传感器设备铺平了道路。

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来源期刊

Sensors and Actuators A-physical 工程技术-工程：电子与电气

CiteScore

8.10

自引率

6.50%

发文量

630

审稿时长

49 days

期刊介绍： Sensors and Actuators A: Physical brings together multidisciplinary interests in one journal entirely devoted to disseminating information on all aspects of research and development of solid-state devices for transducing physical signals. Sensors and Actuators A: Physical regularly publishes original papers, letters to the Editors and from time to time invited review articles within the following device areas: • Fundamentals and Physics, such as: classification of effects, physical effects, measurement theory, modelling of sensors, measurement standards, measurement errors, units and constants, time and frequency measurement. Modeling papers should bring new modeling techniques to the field and be supported by experimental results. • Materials and their Processing, such as: piezoelectric materials, polymers, metal oxides, III-V and II-VI semiconductors, thick and thin films, optical glass fibres, amorphous, polycrystalline and monocrystalline silicon. • Optoelectronic sensors, such as: photovoltaic diodes, photoconductors, photodiodes, phototransistors, positron-sensitive photodetectors, optoisolators, photodiode arrays, charge-coupled devices, light-emitting diodes, injection lasers and liquid-crystal displays. • Mechanical sensors, such as: metallic, thin-film and semiconductor strain gauges, diffused silicon pressure sensors, silicon accelerometers, solid-state displacement transducers, piezo junction devices, piezoelectric field-effect transducers (PiFETs), tunnel-diode strain sensors, surface acoustic wave devices, silicon micromechanical switches, solid-state flow meters and electronic flow controllers. Etc...