We use density functional theory calculations with Hubbard corrections (DFT+U) to investigate electronic aspects of the interaction between ceria surfaces and gold atoms. Our results show that Au adatoms at the (111) surface of ceria can adopt Au(0), Au(+) or Au(-) electronic configurations depending on the adsorption site. The strongest adsorption sites are on top of the surface oxygen and in ...

A temperate phage, designated Sf6, has been isolated from Shigella flexneri 3a. Characterization of Sf6 revealed that it possesses the capacity for converting the S. flexneri 3,4 group antigen complex to group factor 6. Serological studies and chemical analysis of lipopolysaccharide from converted strains suggest that group factor 6 is a reflection of an acetylation of the preexisting 3,4 antig...

We studied in this work a modified version of the Ziff, Gulari and Barshad (ZGB) model in which the adsorption probabilities of CO and O 2 are site dependent. We employed Monte Carlo simulations to determine the phase diagram of the model as a function of the partial pressure of CO in the gaseous phase, and of the relative adsorption probabilities. For the case where there is no site with affin...

A general mathematical model for supercritical CO2 adsorption on activated carbon have been developed. Adsorption curves obtained with a laboratory plant (adsorber of 10 mL) have been adjusted with this model and the results have been extrapolated to adjust the breakthrough curves obtained with a pilot plant (adsorber of 1L). The proposed model is general and takes into account equilibrium (ads...

This study quantifies Cd adsorption onto the cell wall of the algal species Pseudokirchneriella subcapitata by applying a surface complexation approach to model the observed adsorption behavior. We use potentiometric titrations to determine deprotonation constants and site concentrations for the functional groups on the algal cell wall. Adsorption and desorption kinetics experiments illustrate ...

Growth through controlled adsorption of ferromagnetic elements such as Fe, Co and Ni on two-dimensional silicene provides an alternative route for silicon-based spintronics. Plane wave DFT calculations show that Fe, Co and Ni adatoms are strongly chemisorbed via strong sigma bonds, with adsorption energies (1.55 - 2.29 eV) that are two to six times greater compared to adsorption on graphene. Al...

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 ...

Objective(s): First-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped TiO2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing capabilities of TiO2 particles. Methods: For this purpose, we have mainly studied the a...