Detection of C6H6, CO2, and H2S gases on arsenic (As) and cobalt (Co) doped quantum dots (QDs) nanostructured materials
Author:
Inah Bassey E.1, Okon Emmanuel E. D.1, Andrew Bitrus H.1, Eba Maxell-Borjor A.2, Edet Henry O.3, Unimuke Tomsmith O.13, Gber Terkumbur E.13, Agwamba Ernest C.3, Benjamin Innocent1, Adeyinka Adedapo S.4, Louis Hitler135
Affiliation:
1. Department of Pure and Applied Chemistry, Faculty of Physical Sciences , University of Calabar , Calabar , Nigeria 2. Department of History and International Studies , University of Calabar , Calabar , Nigeria 3. Computational and Bio-Simulation Research Group , University of Calabar , Calabar , Nigeria 4. Research Centre for Synthesis and Catalysis, Department of Chemical Sciences , University of Johannesburg , Johannesburg , South Africa 5. Centre for Herbal Pharmacology and Environmental Sustainability , Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education , Kelambakkam 603103 , Tamil Nadu , India
Abstract
Abstract
Gas sensors exhibit significant potential due to their widespread use in various applications, such as food packaging, indoor air quality assessment, and real-time monitoring of man-made gas emissions to mitigate global warming. The utilization of nanostructured materials for sensor and adsorbent surfaces has seen remarkable growth over time, though substantial efforts are still needed to develop more efficient adsorbents. Consequently, this study investigates the viability of metal-doped quantum dots (QDs) as prospective gas-sensing and adsorption materials. Density functional theory (DFT) calculations employing the 6-311 + G(d,p) basis set and three functionals (B3LYP, B3LYP-GD3(BJ), and ɷB97XD) were utilized for this investigation. Three environmentally and health-significant gases (C6H6, CO2, and H2S) were chosen as adsorbates on arsenic (As) and cobalt (Co) functionalized QDs to assess the performance and sensing capabilities of resulting QD surfaces. The analysis encompassed computation of adsorption energy, thermodynamic properties, non-covalent interactions, natural bond orbital analysis, and other topological aspects for both the surfaces and gases. The outcomes indicate that the GP_As functionalized surface exhibits a lower energy gap, rendering it more reactive and sensitive toward the respective gases (C6H6, CO2, and H2S). Moreover, the calculated adsorption energies of the investigated systems indicate thermodynamic favorability and spontaneity. Notably, our findings suggest that QD_As surfaces possess superior adsorption potential for H2S compared to the other gases examined; nonetheless, all studied QD surfaces demonstrate significant adsorption capacities for C6H6, CO2, and H2S gases.
Publisher
Walter de Gruyter GmbH
Reference51 articles.
1. Zou, C., Wang, C., Anthony, E. The Effect of CO on the Transformation of Arsenic Species: A Quantum Chemistry Study. Energy 2019, 187, 116024; https://doi.org/10.1016/j.energy.2019.116024. 2. Izuchukwu, U. D., Asogwa, F. C., Louis, H., Uchenna, E. F., Gber, T. E., Chinasa, U. M., Chinedum, N. J., Eze, B. O., Adeyinka, A. S., Chris, O. U. Synthesis, Vibrational Analysis, Molecular Property Investigation, and Molecular Docking of New Benzenesulphonamide-Based Carboxamide Derivatives Against Plasmodium Falciparum. J. Mol. Struct. 2022, 1269, 133796; https://doi.org/10.1016/j.molstruc.2022.133796. 3. Doust Mohammadi, M., Abdullah, H. Y. Theoretical Study of the Adsorption of Amantadine on Pristine, Al-Ga-P-and As-Doped Boron Nitride Nanosheets: A PBC-DFT, NBO, and QTAIM Study. Theor. Chem. Acc. 2020, 139(10), 1–17; https://doi.org/10.1007/s00214-020-02672-2. 4. Ritchie, G. D., Still, K. R., Alexander, W. K., Nordholm, A. F., Wilson, C. L., Rossi, Iii J., Mattie, D. R. A Review of the Neurotoxicity Risk of Selected Hydrocarbon Fuels. J. Toxicol. Environ. Health B Crit. Rev. 2001, 4(3), 223–312. 5. Hu, G., Ying, S., Qi, H., Yu, L., Li, G. Design, Analysis and Optimization of a Hybrid Fluid Flow Magnetorheological Damper Based on Multiphysics Coupling Model. Mech. Syst. Signal Process. 2023, 205, 110877. https://doi.org/10.1016/j.ymssp.2023.110877.
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