Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2
Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ...
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| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2020-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2020/2629596 |
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| author | Shahid Hussain Shahzad Ali Shahid Chatha Abdullah Ijaz Hussain Riaz Hussain Muhammad Yasir Mehboob Shabbir Muhammad Zaheer Ahmad Khurshid Ayub |
| author_facet | Shahid Hussain Shahzad Ali Shahid Chatha Abdullah Ijaz Hussain Riaz Hussain Muhammad Yasir Mehboob Shabbir Muhammad Zaheer Ahmad Khurshid Ayub |
| author_sort | Shahid Hussain |
| collection | DOAJ |
| description | Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. The adsorption energy of SO2 on pristine boron phosphide is −14.92 kJ/mol. Interaction of SO2 with Zn-doped boron phosphide gives four different geometries with adsorption energies of −69.76 kJ/mol, −9.82 kJ/mol, −104.92 kJ/mol, and −41.87 kJ/mol. Geometric parameters such as dipole moment, QNBO, frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B12P12 after Zn and SO2 adsorption. |
| format | Article |
| id | doaj-art-550beeedc3364e4ca2ac7c5d966229fe |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2020-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-550beeedc3364e4ca2ac7c5d966229fe2025-02-03T05:51:45ZengWileyJournal of Chemistry2090-90632090-90712020-01-01202010.1155/2020/26295962629596Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2Shahid Hussain0Shahzad Ali Shahid Chatha1Abdullah Ijaz Hussain2Riaz Hussain3Muhammad Yasir Mehboob4Shabbir Muhammad5Zaheer Ahmad6Khurshid Ayub7Department of Applied Chemistry, Government College University, Faisalabad 38000, PakistanDepartment of Applied Chemistry, Government College University, Faisalabad 38000, PakistanDepartment of Applied Chemistry, Government College University, Faisalabad 38000, PakistanDepartment of Chemistry, University of Okara, Okara, Punjab, PakistanDepartment of Chemistry, University of Okara, Okara, Punjab, PakistanDepartment of Physics, College of Science, King Khalid University, Abha, Saudi ArabiaDepartment of Chemistry, University of Wah, Wah, PakistanDepartment of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad 22060, PakistanAdsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. The adsorption energy of SO2 on pristine boron phosphide is −14.92 kJ/mol. Interaction of SO2 with Zn-doped boron phosphide gives four different geometries with adsorption energies of −69.76 kJ/mol, −9.82 kJ/mol, −104.92 kJ/mol, and −41.87 kJ/mol. Geometric parameters such as dipole moment, QNBO, frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B12P12 after Zn and SO2 adsorption.http://dx.doi.org/10.1155/2020/2629596 |
| spellingShingle | Shahid Hussain Shahzad Ali Shahid Chatha Abdullah Ijaz Hussain Riaz Hussain Muhammad Yasir Mehboob Shabbir Muhammad Zaheer Ahmad Khurshid Ayub Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 Journal of Chemistry |
| title | Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 |
| title_full | Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 |
| title_fullStr | Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 |
| title_full_unstemmed | Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 |
| title_short | Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 |
| title_sort | zinc doped boron phosphide nanocluster as efficient sensor for so2 |
| url | http://dx.doi.org/10.1155/2020/2629596 |
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