title: Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: a density functional theory study.
abstract: 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 45 kcal/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.
authors.affiliation: Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, PO Box: 5513864596, Maragheh, Iran. Electronic address: esrafili@maragheh.ac.ir.
authors.forename: Mehdi D
authors.initials: MD
authors.lastname: Esrafili
authors.affiliation: Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, PO Box: 5513864596, Maragheh, Iran.
authors.forename: Roghaye
authors.initials: R
authors.lastname: Nurazar
mesh_terms: D000327:Adsorption; D017554:Carbon Compounds, Inorganic / Q000737:chemistry*; D002384:Catalysis; D006859:Hydrogen / Q000737:chemistry*; D008744:Methylamines / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D043942:Nanotubes / Q000737:chemistry*; D011789:Quantum Theory; D017655:Silicon Compounds / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D017554:Carbon Compounds, Inorganic; D008744:Methylamines; D017655:Silicon Compounds; D006859:Hydrogen; C027451:methylamine; C022088:silicon carbide
keywords: Catalysis; DFT; Decomposition; Methylamine; SiCNT