DFT insight to ZnO modified SWCNT as SF6 decomposed gases (SO2 and SO2F2) detector

IF 2.1 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Nanoparticle Research Pub Date : 2024-09-06 DOI:10.1007/s11051-024-06116-x

Elham Gholamrezai Kohan, Hossein Mohammadi-Manesh, Forough Kalantari Fotooh

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Abstract

This study employs spin-polarized density functional theory (DFT) to explore the structural and electronic properties of ZnO-decorated single-walled carbon nanotubes (ZnO-SWCNT) before and after SO₂ and SO₂F₂ adsorption. In ZnO-SWCNT, the ZnO molecule shifts to the hollow part of the CNT after relaxation, and the nanotube’s band gap is about 0.37 eV. However, SO₂ chemisorption could convert the electronic property to metallic. The SO₂ molecules adsorb to the Zn atom of the modified nanotube with a high adsorption energy of − 0.93 eV and 0.23 electron transfer from the nanotube to SO₂. SO₂F₂ adsorption energy to ZnO-SWCNT is about − 0.7 eV. This adsorption slightly increases the band gap and does not lead to a considerable charge transfer which can be interpreted as physical adsorption of SO₂F₂ to SWCNT. These computational insights provide an accurate understanding of the structural and electronic properties of ZnO-SWCNT which can potentially guide the rational design of ZnO-SWCNT as a sensor for adsorption of SF₆ decomposed gases.

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氧化锌修饰的 SWCNT 作为 SF6 分解气体（SO2 和 SO2F2）检测器的 DFT 见解

本研究采用自旋偏振密度泛函理论（DFT）探讨了吸附 SO2 和 SO2F2 前后氧化锌装饰单壁碳纳米管（ZnO-SWCNT）的结构和电子特性。在 ZnO-SWCNT 中，ZnO 分子在松弛后转移到 CNT 的中空部分，纳米管的带隙约为 0.37 eV。然而，二氧化硫化学吸附可将电子特性转化为金属特性。SO2 分子吸附在改性纳米管的 Zn 原子上，吸附能高达 - 0.93 eV，从纳米管到 SO2 的电子转移为 0.23。SO2F2 在 ZnO-SWCNT 上的吸附能约为 - 0.7 eV。这种吸附略微增加了带隙，并没有导致相当大的电荷转移，可以解释为 SO2F2 对 SWCNT 的物理吸附。这些计算见解提供了对 ZnO-SWCNT 结构和电子特性的准确理解，有可能为合理设计 ZnO-SWCNT 作为吸附 SF6 分解气体的传感器提供指导。

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来源期刊

Journal of Nanoparticle Research 工程技术-材料科学：综合

CiteScore

4.40

自引率

4.00%

发文量

198

审稿时长

3.9 months

期刊介绍： The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size. Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology. The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.