Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂

Table 1

The closest distance of SO₂ to BP, Zn metal to pure BP, Q_NBO (Charge) on metal and gas, dipole moment, and adsorption energies of different systems.

Systems	dZn-BP (Å)	(Å)	QNBO on SO2 (eV)	QNBO on Zn (eV)	μD (D)	Ead^b (KJ/mol)
Zn	—	—	—	0.00	0.00	—
BP	—	—	—	—	0.00	—
BP-SO2	—		−0.217	—	3.08	−14.92
Zn-BP (M1)	2.10		—	1.004	2.42	−14.83
Zn-BP-SO2 (N1)	—	1.94^a	−0.163	—	1.70	−69.76
Zn-BP (M2)	2.15	—	—	0.524	3.24	−57.12
Zn-BP-SO2 (N2)	—	2.86^a	−0.093	—	2.25	−9.82
Zn-BP (M3)	2.15	—	—	0.937	2.26	−22.94
Zn-BP-SO2 (N3)	—	2.01^a	−0.152	—	0.53	−104.09
Zn-BP (M4)	3.00	—	—	0.081	0.61	−14.50
Zn-BP-SO2 (N4)	—	2.38^a	−0.147	—	5.26	−41.87

^aMetal nearest to SO₂ (gas) atom towards Zn metal. ^bThe calculated (adsorption) energy, which is calculated by using equations (1), (2), and (3).