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

Table 2

The variation of bond length and bond angle of gas molecule before and after adsorption.

Gas molecule	Bond	Bond length (Å)
		Before adsorption	After adsorption
			C-doped	N-doped	O-doped
CO	C2–O2	1.154	1.220	1.191	1.206
CO2	C2–O2	1.161	1.409	1.434	1.362
	C2–O2	1.161	1.400	1.373	1.334
NO	N2-O2	1.151	1.265	1.260	1.269
	N2-O2	1.197	1.247	1.262	1.264
NO2	N2-O3	1.197	—	—	—
	O3-B1	—	1.221	1.219	1.223
Bond angle
CO2	∠O2-C2-O3	180^°	117.655^°	112.827^°	114.176^°
NO2	∠O2-N2-O3	142.357^°	—	—	—