In this study, the theoretical calculations of CO dissociation were carried out on Cu-Fe alloy surface by a full-potential method, which made more accurate results especially on the prediction of adsorption energies. This process may be governed by either a direct route or a H-assisted via HCO and COH intermediates pathways. In comparison to the pure surface Fe (100), the presence of Cu atom en...

By using the density function theory (DFT) the adsorption of nitramine (NH2NO2) molecule on the surface of pristine and Ni functionalized of Gallium nitride nanotube (GaNNTs) is investigated. The adsorption energy of NH2NO2 molecule on the surface of pristine and Ni functionalized GaNNTs is in range ‒6.59 to ‒48.16 Kcal/mol and is physisorption type. The ∆E and ∆H values of the all adsorption m...

The influence of the concentration of1-H-benzoteriazolon the corrosion of 316 stainless steel (SS) in chloride acid 1M solutions was studied. The potentiodynamics polarization and scanning electron microscopy (SEM) have been used. The inhibition efficiency increased with an increase in the concentration of1-H-benzoteriazol.The adsorption of1-H-benzoteriazol onto the SS surface occurs accord...

Nanocrystalline magnesium hydride powder was synthesized by mechanical milling of MgH2 in a planetary ball mill for various times. The effect of MgH2 structure, i.e. crystallite size, lattice strain, particle size and specific surface area on the hydrogen desorption properties was investigated. A single peak of hydrogen desorption was observed for as-received powder, exhibiting an average parti...

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and fun...