Almond green hull, an agriculture solid waste, was chemically treated and used for the adsorption of Co (II) from aqueous solutions. The efficiency of this new adsorbent was studied using batch adsorption technique under different experimental conditions such as sorbent amount, initial metal-ion concentration, contact time, adsorbent particle size, and chemical treatment. Optimum dose of sorben...

A theoretical analysis of the mechanism of dimethyl carbonate (DMC) synthesis via oxidative carbonylation of methanol on Cu-exchanged Y zeolite, Cu-Y, was explored using density functional theory. These calculations show that methanol adsorbs in the presence of oxygen to form coadsorbed methoxide and hydroxide species and dimethoxide species on extraframework Cu+ cations. DMC can form by CO add...

Recently, it has been reported that the morphology of Au nanoparticles (NPs) affects the catalytic activity of CO oxidation; twin crystal NPs show higher activity for CO oxidation than single-crystal NPs. In this study, density functional calculations have been carried out to investigate the morphology effect of Au NPs using CO as a probe molecule. In the case of Au NPs with a size of more than...

The metal-organic framework Ni(2)(dobdc) (CPO-27-Ni, where dobdc = 1,4-dioxido-2,5-benzenedicarboxylate) has been post-synthetically modified with piperazine (pip) - a known 'accelerator' to improve the kinetics of CO(2) uptake in alkanolamine solvents for chemical absorption - and the impact of the modification on the CO(2) uptake and selectivity over N(2) has been probed. While the modified f...

Combining experimental knowledge with molecular simulations, we investigated the adsorption and separation properties of double-walled carbon nanotubes (DWNTs) against flue/synthetic gas mixture components (e.g. CO(2), CO, N(2), H(2), O(2), and CH(4)) at 300 K. Except molecular H(2), all studied nonpolar adsorbates assemble into single-file chain structures inside DWNTs at operating pressures b...

The reactants for ammonia synthesis have been studied, employing density functional theory (DFT), with respect to their adsorption on tantalum nitride surfaces. The adsorption of nitrogen was found to be mostly molecular and non-activated with side-on, end-on and tilt configurations. At bridging nitrogen sites (Ta-N-Ta) it results in an azide functional group formation with a formation energy o...

BACKGROUND The aim of this study was to enhance the bioavailability of fenofibrate, a poorly water-soluble drug, using a melt-adsorption method with supercritical CO(2). METHODS Fenofibrate was loaded onto Neusilin(®) UFL2 at different weight ratios of fenofibrate to Neusilin UFL2 by melt-adsorption using supercritical CO(2). For comparison, fenofibrate-loaded Neusilin UFL2 was prepared by so...

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...

The heat of adsorption and sticking probability of CO on well-defined Pd nanoparticles were measured as a function of particle size using single crystal adsorption microcalorimetry. Pd particles of different average sizes ranging from 120 to 4900 atoms per particle (or from 1.8 to 8 nm) and Pd(111) were used that were supported on a model in situ grown Fe(3)O(4)/Pt(111) oxide film. To precisely...

A modified two-dimensional van der Waals equation model was proposed for the prediction of multicomponent gas-solid adsorption isotherms from corresponding single-component adsorption equilibrium data. The model was used to predict adsorption isotherms of CO-CO2 mixtures and CO2-N2 mixtures on Cu(I)-NaY zeolite. Experimental adsorption equilibrium data of the two systems were compared with resu...