Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO[sub.2]

Adsorption of SO[sub.2] on pure B[sub.12]P[sub.12] and Zn-doped B[sub.12]P[sub.12] 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 -57.12kJ/mol, -14.50kJ/mol,...

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Bibliographic Details
Published in:Journal of chemistry 2020-02, Vol.2020
Main Authors: Hussain, Shahid, Chatha, Shahzad Ali Shahid, Hussain, Abdullah Ijaz, Hussain, Riaz, Mehboob, Muhammad Yasir, Muhammad, Shabbir, Ahmad, Zaheer
Format: Article
Language:English
Subjects:
Adsorption
Density functionals
Sensors
Zinc compounds
Online Access:Get full text
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Summary:Adsorption of SO[sub.2] on pure B[sub.12]P[sub.12] and Zn-doped B[sub.12]P[sub.12] 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 -57.12kJ/mol, -14.50kJ/mol, -22.94kJ/mol, and -14.83kJ/mol, respectively. The adsorption energy of SO[sub.2] on pristine boron phosphide is -14.92kJ/mol. Interaction of SO[sub.2] with Zn-doped boron phosphide gives four different geometries with adsorption energies of -69.76kJ/mol, -9.82kJ/mol, -104.92kJ/mol, and -41.87kJ/mol. Geometric parameters such as dipole moment, Q[sub.NBO], frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B[sub.12]P[sub.12] after Zn and SO[sub.2] adsorption.
ISSN:2090-9063
DOI:10.1155/2020/2629596