Table 3.

The calculated adsorption energy (E_ad), binding distance (D), which is the distance between H₂O₂ molecule and the metal in the metal-decorated CNT structure or the shortest distance between the H₂O₂ molecule and the nanotube in the pristine CNT structure, magnetic moment (m), charge transfer (Q), energy bandgap (E_g), and recovery time (τ) at T = 298 and 398 K under UV. The negative values of charge indicate a charge transfer from the molecule to the nanotube.

System	Ead (eV)	D (Å)	m (µB)	Q (e)	Eg (eV)	τ (sec) @ T = 298 K	τ (sec) @ T = 398 K	|S| (%)
CNT- H2O2	−0.38	1.9	0.00	−0.031	0.627	2.6 × 10−10	6.1 × 10−12	37.71
Pt-CNT- H2O2	−2.12	2.19	0.00	−0.108	0.611	6.9 × 1019	5.0 × 1010	32.96
Pd-CNT- H2O2	−1.14	2.38	0.00	−0.091	0.610	1.8 × 103	0.02	49.18
Ni-CNT- H2O2	−1.25	2.65	0.350	−0.056	0.220	1.3 × 105	0.55	13.33
Cu-CNT- H2O2	−1.88	2.23	0.790	−0.298	0.000	6.1 × 1015	4.7 × 107	-
Rh-CNT- H2O2	−1.17	2.33	0.886	−0.105	0.439	6.1 × 103	0.05	529.65
Ru-CNT- H2O2	−1.23	2.29	0.966	−0.218	0.309	6.2 × 104	0.31	2075.84