N2O decomposition on iron-doped boron nitride nanotubes (Fe-BNNTs) was investigated by means of the density functional theory (M06-L). Two different forms of Fe-BNNTs, which are substitutions of the Fe atom into the boron-vacancy and nitrogen-vacancy sites of BNNTs, were used as the catalyst. Influence of the support plays a crucial role in the electronic configuration and catalytic reactivity ...

Boron Nitride Nanotubes (BNNT) are one of the candidate materials for storing hydrogen by physical adsorption. It has been reported that this storage capacity increases as crystallinity nanostructures decreases. Here, BNNT was synthesized using an RF plasma torch system, and surface irradiated with nitrogen ions ion beam device, changes in microstructure were subsequently investigated. A multi-...

To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,...

Since boron nitride nanotubes (BNNTs) were first manufactured, they have gained considerable attention for their wide-scale application as reinforcing composites, piezoelectric materials, electrical insulating thermal conductors, and neutron shielding materials because of excellent mechanical, electrical, thermal, absorption properties. Despite the remarkable properties broad scope BNNTs, use h...

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward hydroquinone (C6H4(OH)2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of hydroquinone on the pristine nanotube is  a bout -7.77kcal/mol. But when nanotubes have been doped with Si and Al atomes, the adsorption energy of hy...

Electrical sensitivity of a Boron Nitride Nano Tube (BNNT) was examined toward hydroquinone (C6H4(OH)2), cyanogens (C2N2), methylacetylene (C3H4), ethylacetylene (C4H6), aniline (C6H5NH2), ethanol (C2H5OH), pyrrole (C4H...