Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO<sub>2</sub>
Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Shabbir Muhammad, Zaheer Ahmad, Khurshid Ayub
Abstract
Adsorption of SO 2 on pure B 12 P 12 and Zn-doped B 12 P 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 −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. The adsorption energy of SO 2 on pristine boron phosphide is −14.92 kJ/mol. Interaction of SO 2 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, Q NBO , frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B 12 P 12 after Zn and SO 2 adsorption.