مهدی اسرافیلی دیزجی

In the present study, the adsorption behavior of methanol (CH3OH) and ethanol (C2H5OH) molecules over heterofullerene C59B surface is studied by density functional theory calculations. This heterofullerene is obtained from C60 by substituting a carbon atom with a boron atom and relaxing self-consistently the structure to the local minimum. The adsorption of CH3OH and C2H5OH on the C59B is exothermic and the relaxed geometries are stable. The CH3OH and C2H5OH adsorption can also induce a change in the HOMO–LUMO energy gap of the nanocage. The dehydrogenation pathways of CH3OH and C2H5OH via O–H and C–H bonds scission are also examined. The results indicate that O–H bond scission is the most favorable pathway on the C59B surface.