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...

UNLABELLED We measured the dependence of electrophoretic mobility of dipalmitoylphosphatidylcholine (DPPC) vesicles on the aqueous concentration of negatively charged ions of pentachlorophenol (PCP), dipicrylamine (DPA), and tetraphenylborate (TPhB). The objective was to determine how the physical state of hydrocarbon chains of lipids affects adsorption of lipophilic ions. The studies were done...

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...

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...

We report total-energy electronic-structure calculations based on the density-functional theory that provide stable adsorption sites, structural characteristics, and energy bands of carbon nanotubes (CNTs) adsorbed on the Si(001) stepped surfaces. We choose (5,5), (9,9), and (13,13) armchair CNTs with the diameters of 6.8 Å, 12.2 Å, and 17.6 Å, respectively, as representatives of CNTs and explo...

Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, ...

We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N = 3, 5, 7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be predominantly governed by the local coordination at the adsorption site. This leads to very similar bonding properties at the threefold step sites of all three vicina...

In the present paper we report in detail the results of our first-principles investigations of Xe/metal adsorption systems which were briefly presented in an earlier publication. We investigate Xe adsorption on the Mg 0001 , Al 111 , Ti 0001 , Cu 111 , Pd 111 , and Pt 111 surfaces in the 3 3 R30° structure. Our calculations are based on density functional theory within the local-density approxi...

The adsorption of selenite ions (SeO~-) from a dilute aqueous solution onto a freshly-cleaved calcite (1014) surface was studied with the X-ray standing wave (XSW) technique. The complex ion SeO zis found to selectively adsorb at the CO~ site via ionic exchange, forming a two-dimensional solid-solution of the form Ca(SeO3)x(CO3) 1 x at the interface. The calcite (1014), (0006) and (1120) Bragg ...

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...