A First-Principles Study of Gas Molecule Adsorption on Carbon-, Nitrogen-, and Oxygen-Doped Two-Dimensional Borophene

Table 3

Calculated charge populations of the most stable C-doped borophene/CO₂ and C-doped borophene/NO₂ systems.

Atom		Mulliken charge population
		Before adsorption (e)			After adsorption (e)
		s	p	Charge	s	p	Charge
C-doped borophene/CO2	C2	0.68	2.34	0.98	1.15	2.59	0.27
	O2	1.83	4.66	−0.49	1.83	4.68	−0.51
	O3	1.83	4.66	−0.49	1.82	4.68	−0.50
	C1	1.30	3.00	−0.30	1.30	3.10	−0.40
	B1	0.83	2.08	0.09	0.87	1.94	0.18
	B2	0.77	2.24	−0.02	0.64	1.83	0.53
	B3	0.83	2.08	0.09	0.64	1.83	0.52
C-doped borophene/NO2	N2	1.38	3.19	0.43	1.47	3.61	−0.08
	O2	1.85	4.36	−0.21	1.87	4.36	−0.22
	O3	1.85	4.36	−0.21	1.86	4.81	−0.68
	C1	1.30	3.00	−0.30	1.25	3.21	−0.47
	B1	0.83	2.08	0.09	0.70	1.60	0.70
	B2	0.73	2.32	−0.06	0.73	1.93	0.34
	B3	0.77	2.24	−0.02	0.90	1.78	0.33