Here, we employed periodic density functional theory (DFT) calculations with the Perdew-Burke-Ernzerhof (PBE) functional to investigate the oxidation of methanol to formaldehyde over O-Fe embedded graphene (O-Fe-graphene). This O-Fe-graphene has been generated from the decomposition of N2O over Fe-embedded graphene. The methanol oxidation reaction proposed is through  in two steps; the O-H bond cleavage and the C-H bond breaking of methanol. The activation energies for these two reaction steps are 13.7 and 11.1 kcal/mol, respectively. To desorb the water and formaldehyde product that attached over the catalyst surface, requires energies of 16.4 and 29.9 kcal/mol, respectively. Our results exhibited that the O-Fe-graphene could be a good candidate to be a catalyst for the direct oxidation of methanol to formaldehyde. This finding might open up a new avenue for catalysis of the O-Fe-graphene as a low-cost and efficient carbon-based catalyst.

Direct oxidation of methanol to formaldehyde over "O-Fe" embedded graphene

245th National Meeting (2013)

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