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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Published inJournal of chemistry Vol. 2020; no. 2020; pp. 1 - 12
Main Authors Ayub, Khurshid, Muhammad, Shabbir, Mehboob, Muhammad Yasir, Hussain, Riaz, Hussain, Abdullah Ijaz, Chatha, Shahzad Ali Shahid, Hussain, Shahid, Ahmad, Zaheer
Format Journal Article
LanguageEnglish
Published Cairo, Egypt Hindawi Publishing Corporation 2020
Hindawi
Hindawi Limited
Wiley
Subjects
Adsorption
Air pollution
Boron
Boron phosphides
Density functional theory
Dipole moments
Energy
Geometry
Molecular orbitals
Nanoclusters
Optimization
Studies
Theory
Zinc
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Summary: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.
ISSN:2090-9063
2090-9071
DOI:10.1155/2020/2629596