Catalytic dehydrogenation of hydrazine on silicon-carbide nanotubes: A DFT study on the kinetic issue

Density functional theory calculations were performed to investigate the adsorption and decomposition of hydrazine (N2H4) on the surface of silicon-carbide nanotubes (SiCNTs). The results indicate that the N2H4 molecule can be adsorbed on the exterior surface of the SiCNT with noticeable adsorption energies and charge transfers. The dehydrogenation of N2H4 into N2H3 has an energy barrier of 1 kcal/mol and is exothermic by -33.4 kcal/mol, which suggests that this reaction is likely to take place rapidly at room temperature. The most favorable reaction channel that generates a N-2 molecule and four hydrogen atoms is exothermic. The results of this study could be helpful for designing and developing metal-free catalyst based on SiC nanostructures. (C) 2014 Elsevier B.V. All rights reserved.