In the present paper, we study the effects of functionalization of graphene with simple organic molecules OH, and NH2, focusing on the stability and band gaps of the structures. We have performed DFT calculations for graphene supercells with various numbers of the attached molecules. We have determined adsorption energies of the functionalized graphene monoand bilayers, the changes in the geome...

CeO(2) has been identified as an efficient catalyst for HCl oxidation in the temperature range of 623-723 K provided that the oxygen content in the feed mixture was sufficiently high to avoid bulk chlorination and thus deactivation. Here we characterise ceria in its fresh and post-reaction states by adsorption of CO(2), NH(3) and CO. Micro-calorimetry, FTIR and TPD experiments are complemented ...

[reaction: see text] In the presence of NaY faujasite as the catalyst, the reaction of bifunctional anilines (1-4: XC6H4NH2; X = OH, CO2H, CH2OH, and CONH2) with methyl alkyl carbonates [MeOCO2R': R' = Me or MeO(CH2)2O(CH2)2] proceeds with a very high mono-N-methyl selectivity (XC6H4NHMe up to 99%), and chemoselectivity as well, with other nucleophilic functions (OH, CO2H, CH2OH, CONH2) fully p...

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) ...

This study investigates the effect of gluconate, a carboxylate anion, and three uncharged hexitols, D-sorbitol, d-mannitol D-galactitol on solubility C-S-H. Thermodynamic modeling is used to determine kind amount Ca-organic-silicate-OH complexes that potentially form in conditions studied. All organics with calcium hydroxide. In addition, heteropolynuclear calcium, hydroxide silicate are observ...

Introduction: Nitrophenol compounds are toxic compounds found in industrial wastewaters. 2,4-dinitrophenol is the most dangerous compound among phenolic compounds. The aim of this study was to evaluate the removal of 2,4-DNP from wastewater by microwaved dried sludge adsorbent. Materials and Methods: The results of 2,4-DNP removal were discontinuously obtained by the high performance liquid ch...

Both enantiomers of serine adsorb on the intrinsically chiral Cu{531} surface in two different adsorption geometries, depending on the coverage. At saturation, substrate bonds are formed through the two oxygen atoms of the carboxylate group and the amino group (μ3 coordination), whereas at lower coverage, an additional bond is formed through the deprotonated β-OH group (μ4 coordination). The la...

The negative electrical field around clay particles whose edge thickness is small relative to the Debye length of the diffuse double layer associated with the planar surfaces may spill over into the edge region. Such a spillover may affect B adsorption by the clay. This study was conducted to determine the effect of edge surface properties of 2:1 clay on B adsorption. Pyrophyllite, which shows ...

Nonspecific protein adsorption generally occurs on any solid surfaces and usually has adverse consequences. Adsorption of proteins onto a solid surface is believed to be the initial and controlling step in biofouling. Surfaces modified with end-tethered poly(ethylene glycol) (PEG) have been shown to be protein-resistant to some degree. In this study, the adsorption of β-casein and lysozyme was ...

-Exchange reactions of Na-montmorillonite with zirconyl chloride solutions give products with basal spacings near 18 A which are stable to 500~ and have surface areas of the order of 300-400 m2/g. The Na ions are exchanged with tetrameric hydroxy cations [Zr4(OH)I( nH~O] 2+. The high surface area is attributed to the porosity formed by stable zirconium oxide" pillars" formed by dehydroxylatlon ...