A DFT study on the possibility of using boron nitride nanotubes as a dehydrogenation catalyst for methanol

The adsorption and subsequent dissociative dehydrogenation reaction of methanol (CH3OH) on (6,0) zigzag boron nitride nanotube (BNNT) are investigated using the density functional theory calculations. Five adsorption types and four reaction channels are identified. The calculated adsorption energies range from -1.4 to -21.9 kcal/mol. The results indicate that O-H bond scission is the most favorable pathway on the tube surface. It is predicted that on the surface of the BNNT, the rate-determining step is the dehydrogenation of adsorbed OCH3. The activation energy barrier for generation of a H-2 molecule and its subsequent desorption from the surface is approximately 28 kcal/mol. The side reaction that generates CH3 and OH fragments is exothermic by -1.6 kcal/mol with an energy-barrier height of 58 kcal/mol. (C) 2014 Elsevier B.V. All rights reserved.