Quercus coccifera shell (QCS), a relatively abundant and inexpensive material, is currently being investigated as an adsorbent to remove cobalt(II) from water. Before the adsorption experiments, QCS was subjected to chemical treatment to provide maximum surface area. Then, the kinetics and adsorption mechanism of Co(II) ions on QCS were studied using different parameters such as adsorbent dosag...

We present the results of classical trajectory calculations of the adsorption of thermal CO on the surface of compact amorphous water ice, with a view to understanding the processes governing the growth and destruction of icy mantles on dust grains in the interstellar medium and interpreting solid CO infrared spectra. The calculations are performed at normal incidence, for Ei = 0.01 eV (116 K) ...

Recently, several forms of unsupported gold were shown to display a remarkable activity to catalyze oxidation reactions. Experimental evidence points to the crucial role of residual silver present in very small concentrations in these novel catalysts. We focus on the catalytic properties of nanoporous gold (np-Au) foams probed via CO and oxygen adsorption/co-adsorption. Experimental results are...

Infrared reflection absorption spectroscopy (IRAS) has been used to study CO adsorption on Au clusters ranging in size from 1.8 to 3.1 nm, supported on TiO(2). The adsorbed CO vibrational frequency blue-shifts slightly (approximately 4 cm(-)(1)) compared to that adsorbed on bulk Au, whereas the heats of adsorption (-DeltaH(ads)) increase sharply with decreasing cluster size, from 12.5 to 18.3 k...

Using periodic slab density functional theory, we investigate CO adsorption, diffusion, and dissociation energetics on a monolayer of Al covering Fe(100) [Al/Fe(100)]. We predict a weakly chemisorbed state of CO to exist on Al/Fe(100), with CO adsorbing on the 4-fold hollow site in a very tilted fashion. This state is predicted to have an extremely low CO stretching frequency of only 883 cm(-1)...

Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations have been performed to investigate carbon monoxide adsorption on the (111) surface of Cu2O. Negligible relaxation of this surface was found (surface energy = 0.71 J m ), consistent with its non-polar nature. The on-top-Cu site of CO adsorption is favoured, with a binding energy of 1.50 eV. After adsorption, th...

Positive spin polarization in Co/AlO 3 /Co tunnel junctions driven by oxygen adsorption" (2005). Using a first-principles Green's function technique, we study spin-dependent tunneling in two model real-izations of ͑111͒ fcc Co/ Al 2 O 3 / Co tunnel junctions assuming O-terminated crystalline epitaxy in the corun-dum structure. For the first model, which includes 3 O atoms at the interface, the tu...

The adsorption of CO on TiO2~110! is investigated using the full-potential linearized-augmented-plane-wave method. The equilibrium structures of the clean and adsorbed TiO2~110! surfaces are optimized through total-energy and atomic force calculations. Two geometries of CO absorption, namely, OC-Ti and CO-Ti, were considered. It is found that the former orientation is preferred. The calculated ...

In this work we have evaluated the H2O and CO2 adsorption characteristics of Lewatit VP OC 1065 in view of the potential application of solid sorbents in post combustion CO2 capture. Here we present single component adsorption isotherms for H2O and CO2 as well as co-adsorption experiments. It was concluded that the sorbent material shows a high affinity in the adsorption of H2O. The adsorption ...

Motivated by a recent detailed experimental study [Y. Ma et al., Phys. Chem. Chem. Phys., 2011, 13, 10741], the structure and local reactivity of PdAg/Pd(111) surface alloys were studied using periodic density functional theory calculations. As a probe of the local reactivity, CO adsorption energies were evaluated as a function of concentration and configuration of silver and palladium atoms an...