Adsorption of desflurane (C3H2F6O) molecule on the Cr and Cu modified WS2 nanosheets: a DFT study

IF 3 4区工程技术 Q3 CHEMISTRY, PHYSICAL Adsorption Pub Date : 2024-12-04 DOI:10.1007/s10450-024-00564-6

Farag M. A. Altalbawy, Hana Ihsan Hassan, Suhas Ballal, Mamata Chahar, Nashwan Salah Aldeen Darwish, Suman Saini, G. V. Siva Prasad, Ali Fawzi Al-Hussainy, Majeed M. Abid, Zainab Jamal Hamoodah, Muthna kereem

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Abstract

This work explores the sensing capabilities of Cr and Cu modified WS₂ nanosheets in detecting desflurane (C₃H₂F₆O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C₃H₂F₆O molecule on the pristine and Cr/Cu modified WS₂ nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed from both oxygen and Fluorine active sites after the adsorption structures were fully optimized. The relaxed configurations were utilized for calculating geometrical and electronic properties such as adsorption energies, projected density of states and band structures. The negative adsorption energies indicated the stable adsorption of desflurane on the Cr and Cu modified WS₂ nanosheets. The results also indicated that desflurane adsorption did not change the electronic properties of Cr and Cu modified WS₂ considerably, except for some changes in the band gap interval. Based on spin-polarized calculations, both Cr and Cu modified WS₂ monolayers magnetic and semiconducting properties. These findings suggested that Cr and Cu modified WS₂ nanostructures are brilliant candidates for sensing C₃H₂F₆O molecules.

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地氟烷（c3h2f60）分子在Cr和Cu修饰WS2纳米片上的吸附：DFT研究

本研究探讨了Cr和Cu修饰的WS2纳米片对地氟醚（c3h2f60）分子的传感能力，以寻找最有效的传感纳米材料。利用密度泛函理论计算研究了c3h2f60分子在原始和Cr/Cu修饰的WS2纳米片上的吸附。在充分优化吸附结构后，地氟醚在氧和氟活性位点均被吸附。松弛构型被用来计算几何和电子性质，如吸附能、态的投影密度和能带结构。负吸附能表明地氟烷在Cr和Cu修饰的WS2纳米片上吸附稳定。结果还表明，地氟醚的吸附对Cr和Cu改性WS2的电子性质没有太大的影响，只是带隙间隙发生了一些变化。基于自旋极化计算，Cr和Cu改性了WS2单层膜的磁性和半导体性能。这些发现表明，Cr和Cu修饰的WS2纳米结构是传感c3h2f60分子的理想候选材料。

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

Adsorption 工程技术-工程：化工

CiteScore

8.10

自引率

3.00%

发文量

审稿时长

2.4 months

期刊介绍： The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news. Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design. Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.