Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation

In this work, we employed density functional theory (DFT) calculations to investigate methanol adsorption and decomposition on the surface of a carbon-doped boron nitride nanocage. Four possible reaction pathways for CH3OH decomposition on the B11N12C surface were proposed. Our calculations indicate that the OH bond scission is the most favorable reaction pathway on the nanocage surface; the activation barrier is only 11.3 kcal/mol. Based on the present theoretical results, B11N12C nanocage can effectively decompose the CH3OH molecule with the C atom as an activation site, and the corresponding activation energy barrier for the dehydrogenation is significantly lowered, compared with the undoped B12N12 case. The energy barrier for the side reaction that generates CH3 and OH fragments is relatively high; therefore, the generation of side products may be depressed by decreasing the temperature.