Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

Abstract

Adsorption of SO ₂ on pure B ₁₂P ₁₂ and Zn-doped B ₁₂P 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 ₁₂P ₁₂ after Zn and SO ₂ adsorption.