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.

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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.