Detailed density functional theory (DFT) calculations of the adsorption energies (Ead) for oxygen on monolayer Pd on top of the Pd-Cu face-centered cubic (FCC) alloy and intermetallic B2 structure revealed a linear correspondence between the adsorption energies and the d-band center position. The calculated barrier (Ebarrier) for oxygen dissociation depends linearly on the reaction energy diffe...

In situ infrared (IR) and X-ray absorption near-edge structure (XANES) spectroscopic investigations reveal that different halide ligands have distinct effects on the aerobic oxidation of Cu(i) to Cu(ii) in the presence of TMEDA (tetramethylethylenediamine). The iodide ligand gives the lowest rate and thus leads to the lowest catalytic reaction rate of aerobic oxidation of hydroquinone to benzoq...

the interaction between some heavy metal ions such as of pb(ii), cd(ii) and cu(ii) ions from aqueous solution adsorbed by single walled carbon nanotube (swcnts) and carboxylate group functionalized single walled carbon nanotube (swcnt-cooh) surfaces were studied by atomic absorption spectroscopy. the effect of contact time, ph, initial concentration of ion, ionic strength and temperature on the...

sandwich sheet rolling process is investigated using an analytical method (slab method) and a numerical method (finite element method). the horizontal stress distribution in the layers, the rolling pressure along the contact interface and the neutral point between the roll and the sheet are investigated. then the affects of the parameters such as the friction between the sheet and the roll, she...

In recent years the combination of density functional theory (DFT) with methods from statistical physics has experienced to study in particular surface processes with a delicate temperature dependence as e.g. catalytic processes (e.g. [1]) or surface segregation (e.g. [2]). The latter describes the deviation of the stoichiometry in the surface region from that of the bulk. This surface segregat...

BACKGROUND Antibacterial coatings of medical devices have been introduced as a promising approach to reduce the risk of infection. In this context, diamond-like carbon coated polyethylene (DLC-PE) can be enriched with bactericidal ions and gain antimicrobial potency. So far, influence of different deposition methods and ions on antimicrobial effects of DLC-PE is unclear. METHODS We quantitati...

The widely employed DFT+U formalism is known to give rise to many self-consistent yet energetically distinct solutions in correlated systems, which can be highly problematic for reliably predicting the thermodynamic and physical properties of such materials. Here we study this phenomenon in the bulk materials UO2, CoO, and NiO, and in a CeO2 surface. We show that the following factors affect wh...

The molecular structure and dynamics of the photoexcited metal-to-ligand-charge-transfer (MLCT) state of [Cu(I)(dmp)(2)](+), where dmp is 2,9-dimethyl-1,10-phenanthroline, in acetonitrile have been investigated by time-domain pump-probe X-ray absorption spectroscopy, femtosecond optical transient spectroscopy, and density functional theory (DFT). The time resolution for the excited state struct...