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

摘要: Abstract The adsorption and subsequent dissociative dehydrogenation reaction of methanol (CH 3 OH) on (6,0) zigzag boron nitride nanotube (BNNT) are investigated using the density functional theory calculations. Five types four channels identified. calculated energies range from −1.4 to −21.9 kcal/mol. results indicate that O–H bond scission is most favorable pathway tube surface. It predicted surface BNNT, rate-determining step adsorbed OCH . activation energy barrier for generation a H 2 molecule its desorption approximately 28 kcal/mol. side generates CH OH fragments exothermic by −1.6 kcal/mol with an energy-barrier height 58 kcal/mol.