A DFT study of carbon nitride (C6N8) as a sensing potential for phosgene (COCl2) and thionyl chloride (SOCl2) gases

IF 3 4区工程技术 Q3 CHEMISTRY, PHYSICAL

Adsorption Pub Date : 2025-03-13 DOI:10.1007/s10450-025-00612-9

Hina Ahmed, Hafsah Nadeem, Shaimaa A. M. Abdelmohsen, Haifa A. Alyousef, Khurshid Ayub, Javed Iqbal

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引用次数: 0

Abstract

This study investigates sensing capabilities of C₆N₈ (carbon nitride) for the detection of harmful gases, specifically phosgene (COCl₂) and thionyl chloride (SOCl₂). Utilizing quantum simulation techniques, we perform Density Functional Theory (DFT) to evaluate Frontier Molecular Orbitals (FMO), natural bond orbitals (NBO), Quantum Theory of Atoms in Molecules (QTAIM), Partial Density of States (PDOS), and Non-Covalent Interaction (NCI) of the complexes COCl₂@C₆N₈ and SOCl₂@C₆N₈. Our results of negative interaction energy indicated that phosgene and thionyl chloride were physiosorbed on the C₆N₈ surface. The results of all analyses indicated that the complexes’ stability trend is SOCl₂@C₆N₈ > COCl₂@C₆N₈. The generation of new states in PDOS spectra indicates the interaction of the C₆N₈ surface with analytes (COCl₂ and SOCl₂). The recovery time of the complexes was calculated at 300 K, which showed that C₆N₈ is a reliable sensing material for phosgene and thionyl chloride. Overall, this study proves that the detection of phosgene and thionyl chloride gases on C₆N₈ may be possible and appears to be a good nanosensor for phosgene and thionyl chloride gases in the future.

Graphical abstract

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氮化碳（C6N8）作为光气（COCl2）和亚硫酰氯（SOCl2）气体传感电位的DFT研究

本研究考察了C6N8（氮化碳）检测有害气体的传感能力，特别是光气（COCl2）和亚硫酰氯（SOCl2）。利用量子模拟技术，我们运用密度泛函理论（DFT）评估了配合物COCl2@C6N8和SOCl2@C6N8的前沿分子轨道（FMO）、自然键轨道（NBO）、分子原子量子理论（QTAIM）、部分态密度（PDOS）和非共价相互作用（NCI）。我们的负相互作用能结果表明，光气和亚硫酰氯在C6N8表面被物理吸附。所有分析结果表明，配合物的稳定性趋势为SOCl2@C6N8 >； COCl2@C6N8。PDOS光谱中新态的产生表明C6N8表面与被分析物（COCl2和SOCl2）相互作用。在300 K下计算了配合物的恢复时间，表明C6N8是一种可靠的光气和亚硫酰氯传感材料。总的来说，本研究证明了在C6N8上检测光气和亚硫酰氯气体是可能的，并且在未来看来是一种很好的光气和亚硫酰氯气体的纳米传感器。图形抽象

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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.