Table 2.

Adsorption energy (E_ad, kcal/mol) for O₂ and NO adsorption on the BNNT and O₂/BNNT, respectively. Energy of Fermi level (E_F), HOMO, and LUMO, and HOMO-LUMO energy gap (E_g) in eV. The ∆E_g indicates the change of E_g after the adsorption process. Q is the average charge on the adsorbates on the BNNT.

Structure	Ead	EHOMO	EF	ELUMO	Eg	ΔEg	Q(e)
Au@BNNT	–	−5.154	−4.092	−3.029	2.125	–	–
O2/Au@BNNT	−25.2	−5.150	−4.182	−3.214	1.936	−0.189	−0.86
NO/O2/Au@BNNT	−11.3	−5.152	−4.125	−3.097	2.055	0.119	−0.30