In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

This study concerns about quantum chemical modeling behavior of 02 on Cr (100)surface by using density functional theory (DFT) by LANL2DZ and 6 — 31G* basissets, we presented the results of our first principles electronic structure calculationson the 02 molecules and their interface with Cr (100) surface. The chromium metalhas the body-centered cubic structure, and chromium cluster has five Cr ...

Abstract: The adsorption and migration activation energies of boron atoms on a hydrogen-terminated diamond (001) surface were calculated using first principles methods based on density functional theory. The values were then used to investigate the behavior of boron atoms in the deposition process of B-doped diamond film. On the fully hydrogen-terminated surface, the adsorption energy of a boro...

Chemical bonding to oxide surfaces is often dominated by surface defects, but their nature remains elusive. Calorimetric measurements of Ca and Li adsorption energies on MgO(100) and ion-damaged MgO(100), when combined with density functional theory (DFT) calculations and kinetic modeling, are shown to be a powerful way to assess the nature of the defect sites on oxide surfaces and their latera...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

we have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and n-doped tio2 anatase nanoparticles. we have geometrically optimized the constructed undoped and n-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. for tio2 anatase nanoparticles, the binding site is preferentially located on...

Evanescent-wave cavity ring-down spectroscopy has been applied to a planar fused-silica surface covered with crystal violet (CV+) cations to characterize the silanol groups indirectly. A radiation-polarization dependence of the adsorption isotherm of CV+ at the CH3CN/silica interface is measured and fit to a two-site Langmuir equation to determine the relative populations of two different types...

The separation of alkanes is important for a range of applications such as oil refinement, filtration and gas separation. Carbon nanotubes, with their large surface area are highly promising for applications utilising alkane adsorption and separation. Rather than remaining isolated however, nanotubes tend to bundle together, and the adsorption properties of such bundles and subsequent potential...

Irreversible adsorption of colloid particles and globular proteins at heterogeneous surfaces was studied theoretically. The substrate surface was created by covering a uniform surface by coupling sites (active centers) of a desired coverage. In contrast to previous studies concerned with disks, in our simulations the centers were modeled by spheres having a size smaller than that of the adsorbi...