The electronic properties of fCNTs (4-COOH groups on single armchair (5, 5)) and their DHBIs/Au–Ag NPs/fCNTs merged systems (Hartree units) calculated by function M06-2X with 6-311G + + (d, p) and LANL2DZ basis sets, respectively in water solvent.

Structural parameters	E	E HOMO	E LUMO	E g	IE	EA	ΔE
fCNTs	−4198.38	−0.154	−0.101	0.053	0.154	0.101
HQ/Au–Ag NPs/fCNTs	−4992.36	−0.127	−0.092	0.035	0.127	0.092	−5.6
CC/Au–Ag NPs/fCNTs	−4993.72	−0.153	−0.111	0.042	0.153	0.111	−4.1
RC/Au–Ag NPs/fCNTs	−4995.44	−0.171	−0.123	0.048	0.171	0.123	−2.3