Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: A density functional theory study.

Journal of molecular graphics & modelling

PubMedID: 25424658

Esrafili MD, Nurazar R. Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: A density functional theory study. J Mol Graph Model. 2014;55C41-47.
The adsorption and decomposition of methylamine on the surface of a pristine silicon-carbide nanotube (SiCNT) are investigated by density functional theory calculations. The adsorption energies of possible stable configurations and the activation energies for possible elementary reactions involved are obtained in the present study. The most favorable reaction channel that generates a hydrogen cyanide molecule and four hydrogen atoms is slightly endothermic; the energy barrier for the decomposition of the CH3NH2 molecule is about 45kcal/mol. Since the activation energy for the side reaction that generates CH3 and NH2 fragments is relatively high, the generation of side products may be depressed by decreasing the temperature.