Adsorption capability and sensitivity of a pentagonal BCP nanosheet toward S-containing pollutant gases: a DFT outlook

IF 2.1 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Nanoparticle Research Pub Date : 2024-09-07 DOI:10.1007/s11051-024-06124-x

Rezvan Rahimi, Mohammad Solimannejad

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Abstract

In this study, we examine the adsorption of sulfur-containing pollutant gases, specifically H₂S, SO₂, and CS₂, on a pentagonal BCP nanosheet (referred to as penta-BCP) using periodic density functional theory. The findings demonstrate that the presence of adsorbed H₂S, SO₂, and CS₂ gases on a penta-BCP sheet leads to a decrease in the band gap by 24.39, 26.79, and 33.98% respectively. The adsorption energy values for the most stable complexes of H₂S/penta-BCP, SO₂/penta-BCP, and CS₂/penta-BCP are − 0.722, − 1.073, and − 0.619 eV respectively. Additionally, the calculated recovery time at 300 K for the relevant complexes without radiation is 1.42 s for H₂S/penta-BCP and 0.026 s for CS₂/penta-BCP. Furthermore, the impact of sulfur-containing gases on the transmission characteristics of the penta-BCP nanosheet has been investigated through current–voltage analyses. These analyses provide conclusive evidence supporting the potential use of penta-BCP nanosheet as a substrate for adsorbing and sensing sulfur-containing gases.

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五边形 BCP 纳米片对含 S 污染气体的吸附能力和敏感性：DFT 展望

在本研究中，我们利用周期密度泛函理论研究了含硫污染气体（特别是 H2S、SO2 和 CS2）在五边形 BCP 纳米片（简称为 penta-BCP）上的吸附情况。研究结果表明，五边形 BCP 纳米片上吸附 H2S、SO2 和 CS2 气体会导致带隙分别减小 24.39%、26.79% 和 33.98%。最稳定的 H2S/penta-BCP、SO2/penta-BCP 和 CS2/penta-BCP 复合物的吸附能值分别为 - 0.722、- 1.073 和 - 0.619 eV。此外，计算得出的相关复合物在 300 K 无辐射条件下的恢复时间为：H2S/五溴氯丙烷为 1.42 秒，CS2/五溴氯丙烷为 0.026 秒。此外，还通过电流-电压分析研究了含硫气体对五溴双氯丙烯纳米片传输特性的影响。这些分析提供了确凿的证据，证明五溴双氯丙烯纳米片有可能用作吸附和传感含硫气体的基底。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.