O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: A comprehensive DFT study |
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| Affiliation: | 1. Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran;2. Department of Chemistry, COMSATS Institute of Information Technology, University Road, Tobe Camp, 22060 Abbottabad, Pakistan;1. Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran;2. Young Researchers and Elite Club, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran;3. Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran;4. Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran;5. Department of Chemistry, Payame Noor University, Tehran, Iran;1. Physics Department, Faculty of Sciences, Golestan University, Gorgan, Iran;2. Golestan Rheumatology Research Center, Golestan University of Medical Sciences, Gorgan, Iran;3. Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran;1. Department of Chemistry, Payame Noor University, Tehran, Iran;2. Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran;3. Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran;4. Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran;5. Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran |
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| Abstract: | Adsorption of SO2 and O3 molecules on pristine boron nitride (B12N12) and Ni-decorated B12N12 nano-cages has been systemically investigated through density functional theory (DFT) methods. Adsorption energies (thermodynamics), bond distances, charge analysis, dipole moments, orbital analysis and density of states are calculated by van der Waals DFT method (MPW1PW91) functional. The adsorption energies of O3 and SO2 on pristine B12N12 are about −143.8 and −14.0 kJ mol−1, respectively. The interaction energies of O3 and SO2 with pristine B12N12 are indicative of chemisorption and physisorption, respectively. Ni-decorated B12N12 (Ni@BN) enhances adsorption of both O3 and SO2 species. The interaction energies for adsorption of SO2 are about −166 and −277 kJ mol−1 whereas the corresponding energies for O3 are −362 and −396 kJ mol−1 for configuration A and B, respectively. These observations show that functionalized B12N12 are highly sensitive toward SO2 and O3 molecules. |
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| Keywords: | Ozone Sulfur dioxide Nanocage Gas sensor |
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