Methylamine (CH3NH2) dehydrogenase by pristine BN nanotube for H2 storage application: A DFT study.

[Display omitted] We undertook density functional theory (DFT) computations for inspecting the decomposition and adsorption of methylamine (MLA) onto the surface of a pure boron nitride nano-tube (BNNT). We also obtained the activation energies of viable elementary reactions and the adsorption energies of stable complexes. The most suitable reaction pathway which generated one hydrogen cyanide molecule as well as 4 hydrogen atoms was relatively endothermal. For MLA decomposition, the energy barrier was around 44.6 kcal/mol. Due to the fact that the activation energy for the side reaction which generated NH 2 as well as CH 3 was somewhat high, reducing the temperature could depress the generation of side products. [ABSTRACT FROM AUTHOR]