. 2020 Mar 26;5(13):7641–7650. doi: 10.1021/acsomega.0c00507

Table 1. Closest Distance of Cu to B₁₂N₁₂, COCl₂ to Pure B₁₂N₁₂, and COCl₂ to Cu–BN, Q_NBO on the Metal and Gas (COCl₂), Dipole Moment, and Adsorption Energies of Different Systems.

systems	d_Cu–BN (Å)	d_COCl₂-Cu (Å)	Q_NBO on COCl₂ (e)	Q_NBO on Cu (e)	μ_D (Debye)	E_ad(kJ/mol)
Cu				0.00	0.00
BN					0.00
BN–COCl₂ (G1)		2.62	0.05		2.09	–9.43
BN–COCl₂ (G2)		2.85	0.02		1.36	–6.90
BN–COCl₂ (G3)		3.26	0.004		1.54	–3.70
Cu–BN (A1)	1.93			0.517	1.72	–193.81
Cu–BN–COCl₂ (B1)	1.93	4.17	0.015	0.513	1.30	–1.66
Cu–BN (A2)	1.94			0.540	1.49	–198.45
Cu–BN–COCl₂ (B2)	1.94	2.55	0.062	0.591	3.72	–16.95

Table 1. Closest Distance of Cu to B12N12, COCl2 to Pure B12N12, and COCl2 to Cu–BN, QNBO on the Metal and Gas (COCl2), Dipole Moment, and Adsorption Energies of Different Systems.