The adsorption of volatile organic compounds (VOCs), exemplified by benzene and methylethylketone (MEK), onto seven different types of activated carbon was investigated. Results show that for benzene adsorption the adsorption characteristic energy, enthalpy, free energy and entropy are in the range 17.12-36.86, -20.8 to -44.7, -11.89 to -16.22 kJ/mole and -29.4 to -85.3 J/mole/K, respectively. ...

In this research, the effects of B, O and B&O−doped on the SO2 gas adsorption on the surface of the (4, 4) armchair AlNNTs are investigated by using DFT method. From optimized structures the geometrical and electrical properties, adsorption energy, gap energy, global hardness, electrical potential, HOMO−LUMO orbitals, density of states (DOS) plots, electrostatic potential (ESP) plots and NMR pa...

we utilize isotherm models in contributing to scholarly knowledge in simple terms, to measure the forces or energy defining certain adsorption phenomenon. gas chromatography coupled with mass spectrophotometer detector (gcms) was utilized to measure equilibrium phase atrazine after adsorption onto shea nut shells (ss) acid derived activated carbon. data were fitted into the d-r and temkin isoth...

dft calculations were used to investigate adsorptionof  f-, cl-, li+ and na+ ions on the exterior surface of mg12o12 nanocage in the gas phase and water media. the most favorite position for adsorption of the studied anions and cations are atop of mg and o atoms of mg12o12, respectively. the strongest interaction is obtained when fluoride is located atop of mg atom with the adsorption energy of...

expanded graphite nanosheets (eg-nanosheets) were used for adsorption of malachite green (mg) from aqueous solution. the influences of dye concentrations, absorbent dosage, ph values and the temperatures on the adsorption were investigated as well. the dye adsorption experiments were carried out by utilizing batch procedure. eg-nanosheets were initially characterized by scanning electron micros...

the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...

adsorption and desorption behavior of gd(iii) ionon macroporous weak acid resin (mwar) had been investigated.the influence of operational conditions such as contact time, initial concentration of gd(iii) ion, initial ph of solution and temperature on the adsorption of gd(iii) ion had been examined. experimental data were exploited for kinetic and thermodynamic evaluations related to the adsorpt...

We conduct grand canonical Monte Carlo simulations and free energy analysis for a gate adsorption phenomenon, which is experimentally observed in flexible frameworks of porous coordination polymers. Our calculations demonstrate that the stabilization provided by the guest adsorption drives the structural transition, surmounting the energy cost in creating the adsorption space due to the movemen...