In this work, the oxidation of methanol on the surface of B24N24 nano-cage was explored using the DFT-D method. The effect of temperature and solvent on the oxidation mechanism was also evaluated. The methanol oxidation network was viewed and mapped in 5 different ways. The results show that the boron atoms with less electronegativity for adsorbing intermediate species are more favorable on B24N24 nano-cage. All main ways of O–H, C–H, and C–O bonds scission were considered for methanol oxidation. The initial O–H bond scission has a lower energy barrier and is more desirable for the oxidation reaction. Therefore, methanol oxidation continues via CH3OH → CH3O → CH2O → CHO → CO. Methanol oxidation was evaluated considering the solvent of various polarities and wide temperature ranges. The NBA solvent was more suitable for methanol oxidation due to its lower activation energy and higher rate. Changes in bond lengths and adsorption energies were examined by changes in dielectric properties.
