equilibrium adsorption property of multi-walled carbon nanotubes with oh group was studied using experimental design for the adsorption of co2 , ch4 and h2 . the effect of temperature, pressure, their binary interactions and quadratic terms were studied for adsorption capacity of nanotubes and the results were analyzed by the face centered central composite design method and analysis of varianc...

This paper first deals with the screening and optimization of Fe(III)-based adsorbents for arsenic adsorption from 0.2 to 16 ppm test solutions of arsenite/arsenate. The best adsorption capacity has been reported on alpha-FeO(OH) on an adsorbent weight basis. Better results were found on intercalated Fe-montmorillonites for arsenite adsorption below the equilibrium dissolved As concentration of...

Understanding the adsorption phenomena of small adsorbates involved in surface reactions on transition metals is important because their adsorption strength can be a descriptor for predicting the catalytic activity. To explore adsorption energies on a wide range of binary transition metal alloys, however, tremendous computational efforts are required. Using density functional theory (DFT) calcu...

The present study investigates the adsorption and dissociation reaction pathways of boric acid, B(OH)3, and the reaction kinetic descriptors on NiO(001) and ZrO2(1 ̅11) surfaces. Density functional theory is employed for ground-state calculations, while the nudged elastic band method is used for obtaining reaction barriers. Strong electron correlations in the case of NiO are included using the D...

We present a periodic density-functional investigation of the adsorption and the vibrational spectroscopy of CO in mordenite. Our results highlight a pronounced sensitivity of the strength of the hydrogen bond between the acidic hydroxyl groups and the adsorbed molecule, and hence of the induced red shift of the OH, and the blue shift of the CO stretching mode on the choice of the exchange-corr...

The dynamics and stoichiometry of thiophene adsorption and of rearrangements of thiophene-derived adsorbed species in O(2), He, H(2), and C(3)H(8) carriers were measured using chromatographic methods and mass spectrometry on H-ZSM5 and H-Y zeolites. Thiophene adsorption obeyed Langmuir isotherms on both zeolites. Adsorption uptakes were 1.7 and 2.8 thiophene/Al at 363 K on H-ZSM5 and H-Y zeolit...

The co-adsorption of CO and OH on two Pt stepped surfaces vicinal to the (111) orientation has been evaluated by means of density functional theory (DFT) calculations. Focusing on Pt(533) and Pt(221), which contain (100) and (111)-steps, respectively, we find that (111)-steps should be more reactive towards CO oxidation than surfaces containing (100)-steps. The DFT results are compared with ele...

We studied B adsorption on amorphous aluminum and iron hydroxides, allophane, and kaolinite as a function of pH and initial B concentration. Boron adsorption lowered the point of zero charge of all four adsorbents, implying specific adsorption (inner-sphere complexation) of B. We provided novel information on the coordination of B adsorbed at mineral-water interfaces by attenuated total reflect...

The influences of diameter and length of the Fe-N₄-patched carbon nanotubes (Fe-N₄/CNTs) on oxygen reduction reaction (ORR) activity were investigated by density functional theory method using the BLYP/DZP basis set. The results indicate that the stability of the Fe-N₄ catalytic site in Fe-N₄/CNTs will be enhanced with a larger tube diameter, but reduced with shorter tube length. A tube with to...

Two novel Zn(II) metal-organic frameworks (MOFs) constructed by trinuclear-triangular and paddle-wheel units, namely {[Zn(5)(dmtrz)(3)(IPA)(3)(OH)]·DMF·H(2)O}(n) (MAC-4, Hdmtrz = 3,5-dimethyl-1H-1,2,4-triazole, H(2)IPA = isophthalic acid, DMF = dimethyl formamide) and {[Zn(5)(dmtrz)(3)(OH-IPA)(3)(OH)]·DMF·5H(2)O}(n) (MAC-4-OH, OH-H(2)IPA = 5-hydroxyisophthalic acid), were solvothermally synthes...