Using density functional theory (DFT) with the PBE0 density functional we investigated the role of surface dopants in the molecular and dissociative adsorption of O2 onto Al clusters of types Al50, Al50Alad, Al50X and Al49X, where X represents a dopant atom of the following elements Si, Mg, Cu, Sc, Zr, and Ti. Each dopant atom was placed on the Al(111) surface as an adatom or as a substitutiona...

The adsorption of H₂ on LaNiO₃ was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO₃(001)/H₂ systems were calculated and indicated through the calculated surface energy that the (001) surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we foun...

abstract phosphate is an essential element for plants, animals, and human. mobility and availability of phosphate in the natural systems is controlled by the adsorption-desorption and dissolution-precipitation reactions. iron (hydr)oxides including goethite play an important role in phosphate adsorption reactions in soil. surface area, crystallinity, and morphology of iron (hydr)oxides are the ...

In the configuration of an electrode-separated piezoelectric sensor (ESPS), the quartz crystal surface is in a direct contact with the liquid phase. The quartz surface can be hydrated to form silanol groups, which can adsorb nonionic surfactant Triton X-100 through hydrogen-bonding interaction between the silanol OH group and the ether oxygen atoms. The adsorption process of Triton X-100 on qua...

In this paper, the simplified local density (SLD) theory is combined with the ESD equation of state to study the adsorption of solutes from supercritical carbon dioxide onto activated carbon. Firstly the model was applied to fit the adsorption of toluene+CO2 and benzene+CO2 by using only two temperature-independent parameters. It was shown that this theoretical model is capable of describing th...

We perform a detailed study of the static and dynamical properties of molecular oxygen adsorption on Ag(110) based on semi-local density functional theory (DFT) calculations and compare the results to experimental studies. For the classical dynamics calculations we use two complementary approaches, ab initio molecular dynamics and dynamics on a precalculated potential energy surface. In contras...

We investigated the high-density CO adsorption phase formed on a Pt(111) surface when exposed to CO gas of pressure ranging from UHV to 100 mTorr using near-ambient-pressure (NAP)-XPS. Combined results from the NAP-XPS measurements and DFT calculations reveal the adsorption structure of CO molecules in the dense CO overlayer, which is stable under realistic conditions.

The adsorption of the oligopyridine isomers 2,4’-BTP and 3,3’BTP on graphite is studied using both force-field methods and the DFT-D approach based on density functional theory together with an C6R-type dispersion correction, and the calculated adsorption energies are compared to the results of thermal desorption experiments. Whereas the used force fields yield different adsorption geometries a...

The adsorption of dilute long polymers of length N dissolved in a semi-dilute solution of shorter chains of length P is considered using a scaling approach. The short chains themselves are considered as non-adsorbableTwo qualitatively different phase diagrams in the concentration adsorption-strength diagram are predicted depending on the value of N/P~. An overall concentration and chain length ...

Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the most stable configuration of H2 is physisorbed above the center of an hexagon. Barriers for classical diffusion are, however, very small.