In the present research study, we present the development of a model for predicting the adsorption of binary mixtures of nonpolar molecules, as well as polar molecules, based on density functional theory with mean-field approximation in narrow slit-pores. The first system under consideration is comprised of a binary mixture of nonpolar molecules, modeled by considering intermolecular dispersion...

We present a Fourier space density functional approach for hard particles with attractive interactions, which is based on a previously developed two-dimensional approach [S. Hlushak, W. Rżysko, and S. Sokołowski, J. Chem. Phys. 131, 094904 (2009)] for hard-sphere chains. The interactions are incorporated by means of a three-dimensional Fourier image of the direct correlation function that is ob...

We extend our recent study of adsorption on fcc (112) to fcc (335) surfaces, still considering only first- and second-neighbor interactions with repulsive first-neighbors. We consider the adsorbate-substrate interaction on the step sites of one of the two edges of the infinitely long terraces to be different from that on the remaining sites. The adsorption features on fcc (335) surfaces are ric...

The role of steps in the dissociation of molecules on metal surfaces has been extensively investigated in the past. In particular, both theoretical calculations and experimental results for H(2) dissociation on transition metal (TM) surfaces show that steps can significantly increase the reactivity, leading to higher metal-H binding energies and lower activation energies. Here we have used dens...

We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example of the molecular switch azobenzene C_{12}H_{10}N_{2} on the Ag(111) surface. Using first-principles molecular dynamics simulations, we obtain the free energy of adsorption that accurately accounts for entropic contrib...

Tight-binding molecular dynamics simulations of the adsorption of O2/Pt(111) have been performed based on an ab initio potential energy surface. We demonstrate that, contrary to common belief, in this system the whole adsorption probability as a function of the kinetic energy can be understood in terms of trapping into chemisorbed molecular precursor states. This provides a novel unified pictur...

cofe2o4 magnetic nanoparticles were modified by dopamine (da) and ascorbic acid (aa) as anchors. separation of the da and aa using cofe2o4 magnetic nanoparticles have been studied by investigating the effects of ph, concentration of the da and aa, amount of adsorbents, contact time, ionic strength and temperature. the mechanism of adsorption was also studied. the adsorption of da and aa to the ...

in this study, the adsorption of hexavalent chromium and zinc ions from the solution is investigated by raw red mud and mechanical-chemical activated red mud along with the possibility of selective reclamation of these ions from the solution. the mechanical-chemical activation of red mud was done by employing high-energy milling and subsequent acid treatment with hno3. raw red mud (rrm) and mec...

In this study, density functional theory calculations were performed to investigate the influence of oxygen preoccupation on the nitrogen oxide decomposition on rhodium. Besides gauging the coverage dependence of the adsorption energy of NO on the (111) rhodium facet, the influence of the initial oxygen coverage on the kinetics and thermodynamics of the nitrogen oxide decomposition reaction was...

We investigated the adsorption of a single atom, hydrogen and aluminum, on single-wall carbon nanotubes from first principles. The adsorption is exothermic, and the associated binding energy varies inversely as the radius of the zigzag tube. We found that the adsorption of a single atom and related properties can be modified continuously and reversibly by the external radial deformation. The bi...