first-principle calculations were carried out to investigate the adsorption of co over cun nanoclusters. the structural, spectroscopic and electronic properties like optimized geometries, homo (highest occupied molecular orbital) and lumo (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (doss) of the pure cun nan...

In this work, a new synthesized Y-type zeolite with an Si/Al molar ratio of 2.5 (NaY) was modified with amines, in order to probe the influence of the modification of the adsorbent’s surface on CO2 adsorption. The three selected amines were diethanolamine, tetraethylenepentamine, and 2- methylaminoethanol. The surface nature of NaY was changed after amine modification, which causes a...

In this research, Activated Carbon (AC) was modified using a sodium hydroxide solution for CO2 adsorption. Adsorption experiments were carried out in a batch reactor at a temperature range of 20-80°C and a pressure range of 2-10 bars to investigate kinetic, isotherm, and thermodynamic of the CO2 adsorption process. Activated carbon was modified with NaOH solution conce...

We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....

the aim of this research is studying the effects of ge-doped on co adsorption on the outer and inner surfaces of (6, 0) zigzag model of boron nitride nanotube (bnnts) by using dft theory. for this purpose, eight models of co adsorption on the surfaces of bnnts are considered. at first step, all structures were optimized at b3lyp and 6-31g (d) standard base set and then the electronic structure,...

Density functional theory calculations are carried out to study CO adsorption on the (001) surface of a LaNi(5) hydrogen storage alloy. At low coverages, CO favors adsorption on Ni-Ni bridge sites. With an increase in CO coverage, the decrease in the adsorption energy is much larger for Ni-Ni-CO bridge adsorption than that for Ni-CO on-top adsorption. Thus, the latter sites in the relatively st...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....

the nanocomposites of poly (acryl amide-co-acrylic acid) with different contents of naazeolite were prepared using ammonium persulfate as an initiator and n, n′-methylenebisacrylamide as the crosslinker. the morphology was characterized by sem and the structure ofnanocomposite materials was studied with xrd and ft-ir that showed the interaction betweenporous materials and poly (aam-co-aac). the...

The interaction of carbon monoxide and oxygen with gold particles supported on zinc oxide, alumina, and titania was investigated by microcalorimetry. Multiple processes were detected during CO adsorption, including adsorption of CO on the gold particles and support, oxidation of CO, and formation of carbonates. The rate of O2 adsorption was much slower than that of CO adsorption. The heats and ...