The activation of carbon monoxide by oxygen on Mg(100) surface has been investigated by X-ray photoelectron spectroscopy (XPS). Carbon monoxide is only weakly adsorbed (dispersion-type forces) on a magnesium surface. The XPS result has shown that the dissociation of carbon monoxide leading to the formation of a metastable surface carbonate species occurs through the participation of an oxyg...

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...

the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...

aim : the present study evaluated the association between g241r and k469e polymorphisms of intercellular adhesion molecule 1 gene and inflammatory bowel disease in iranian population.   background : inflammatory bowel disease including ulcerative colitis and crohn’s disease, is a chronic idiopathic inflammatory disease of the gastrointestinal tract. there are two single base polymorphisms of in...

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...

Classical trajectory (Monte Carlo) calculation is used to calculate collision rate constants of ion-quadrupolar molecule interactions for the H¯+C2H2 system. The method presented here takes into account the effect of the induced dipole-induced dipole potential on ion-quadrupolar molecule collision rate constants. It is also assumed that the colliding particles have a d...

To detect POCl3 molecule, adsorption phenomena of this molecule on the pure, Al- and Si-doped BN sheet surfaces were investigated via density functional theory (DFT) approach. The most stable adsorption complexes, including POCl3/BN (O-B), POCl3/Al-BN (O-Al), and POCl3/Si-BN (O-Si), were predicted with the adsorption energies of about -8.64, -37.01 and, -62.01 kcal mol-1, respectively. Upon the...

Vapor-liquid equilibrium in NH3-CO2-H2O system at high pressures has been studied. The UNIQUAC-NRF model for this system was extended by using the Goppert 4 maurer reported datas. Since the system contains molecules and ionic species the binary interaction parameters considered, where those are of molecule-molecule, molecule-ion and ion-ion types. These interaction parameters are taken as c...

We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....