A first-principles study on the adsorption behaviour of methanol over C59B heterofullerene
کد مقاله : 1146-PHYSCHEM20
نفیسه محمدی راد *
چکیده مقاله:
In the present study, the adsorption behaviour of methanol (CH3OH) and molecule over hetero-fullerene C59B surface is studied by density functional theory calculations. This hetero-fullerene is obtained from C60by substituting a carbon atom with a boron atom and relaxing self-consistently the structure to the local minimum. The adsorption of CH3OH on the C59B is exothermic and the relaxed geometry is stable. The CH3OH adsorption can also induce a change in the highest occupied molecular orbital and the lowest unoccupied molecular orbital energy gap of the nanocage. The dehydrogenation pathways of CH3OH via O–H and C–H bonds scission are also examined. The results indicate that O–H bond scission is the most favourable pathway on the C59B surface.
کلیدواژه ها:
“Fullerene”; “C59B “; “methanol” ; “DFT” ; “ dehydrogenation”.
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