The interaction of CO with the Ru(0001)(131)H surface has been studied by density functional theory ~DFT! periodic calculations and molecular beam techniques. The hydrogen (131) phase induces an activation barrier for CO adsorption with a minimum barrier height of 25 kJ mol. The barrier originates from the initial repulsive interaction between the CO-4s and the Ru-d3z2-r2 orbitals. Coadsorbed H...

objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

adsorption of nh3 and h2o molecules on pristine and b–doped al12n12 nano–cage was investigated using density functional theory, by means of b3lyp and x3lyp functionals. both nh3 and h2o molecules were found to bind to an al atom of al12n12 via chemisorption, releasing energies ranging from –1.48 to –1.53 and –1.16 to –1.22 ev, respectively. the binding energies of x3lyp functional are somewhat ...

   Adsorption of OH on the PdxCu3-x(x=0-3) small clusters is investigated by density functional theory calculations. It is found that OH adsorbs in three possible modes including on top, bridge and hollow sites while the structures where OH bridges between two atoms are the most stable structures. The Pd-Pd, Pd-Cu and Cu-Cu equilibrium distances for most of the systems...

In this research, the effects of Al&S doped on the HCN interaction with beryllium oxide nanotube (BeONTs) are investigated by using density functional theory at the cam-B3LYP/6-31G (d) level of theory. Inspection of computational results reveals that the adsorption energies of all considered models are in range of −1.39 to −31.84 Kcal/mol and exothermic in view of thermodynamic approach. Due to...

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...

The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

the present paper aims to investigate the role of open metal site metal-organic frameworks (mofs) on hydrogen adsorptivity using periodic boundary condition (pbc) density functional theory (dft). hence, mil-47-m (m = v and fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. four different chemical sites were identified in every cluster sect...

the ir and nmr spectra were coupled with quantum chemical calculations in dft approach usingthe hybrid b3lyp exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.