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

Abstract 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 CH 3 OH decomposition on the B 11 N 12 C surface were proposed. Our calculations indicate that the O H 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, B 11 N 12 C nanocage can effectively decompose the CH 3 OH 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 B 12 N 12 case. The energy barrier for the side reaction that generates CH 3 and OH fragments is relatively high; therefore, the generation of side products may be depressed by decreasing the temperature.