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

Table 1

The relevant bond length, bond population, and atomic population for the pristine borophene, C-doped, N-doped, and O-doped borophene, respectively.

	Bond	Length (Å)	Bond populations	Atom	Atomic charge populations (e)
Pristine borophene	B20-B21; B21-B22	1.880; 1.626	0.20; 0.20	B20	0.0
				B21	0.0
				B22	0.0
C-doped borophene	B20-C; B23-C	1.541; 1.538	1.16; 1.16	C	−0.30
				B20	0.13
				B23	0.13
N-doped borophene	B20-N; B21-N; B23-N	1.449; 1.500; 1.500	0.91; 0.58; 0.76	N	−0.60
				B20	0.38
				B21	0.20
				B23	0.35
O-doped borophene	B20-O; B23-O	1.412; 1.507	0.71; 0.53	O	−0.62
				B20	0.45
				B23	0.34