Sharif Digital Repository

The energetics of the adsorption and decomposition of ammonia on Nb(100) surface was investigated by the method of unity bond index-quadratic exponential potential (UBI-QEP). The experimental as well as theoretically derived atomic heats of adsorption were used as the input data and the results were compared with the findings of local density functional theory (LDFT) and non-local density functional theory (NLDFT). The method was capable of correctly predicting the fragmentation of ammonia on 4-fold hollow sites on the surface of Nb(100) and magnitudes of the heats of adsorption and activation energies were more realistic  

The kinetics of the enzymic reaction of penicillin G acylase from a mutant of Escherichia coli ATCC 11105 in forward and reverse directions were studied and the kinetic constants determined. Results show that the enzyme is inhibited by excess substrate, penicillin G (Pen G), and by both products. The non-competitive inhibition by 6-aminopenicillanic acid (6-APA) and competitive inhibition by phenylacetic acid were observed for the ordered uni bi deacylation reaction in the forward direction. The optimum pH value for the reverse acylation reaction was 5.7. The bi uni mechanism for the reverse reaction was investigated and the inhibitory effects of the substrates, 6-APA and phenyl acetic acid,... 

We determined the mechanism of mechanochemical synthesis of fluorapatite from CaO, CaF2 and P2O5 by characterisation of the intermediate compounds. We used atomic absorption spectroscopy, X-ray diffraction, field emission scanning electron microscopy, FTIR spectroscopy and transmission electron microscopy to find the transitional compounds. Investigation of the binary and ternary powder mixtures revealed the appearance of H3PO4, Ca(OH)2, Ca2P2O7 and CaCO3 as the intermediate compounds. At early stages of the milling, conversions of P2O5 to H3PO4 and CaO to Ca(OH)2 occurred in the wet atmosphere. Later, a combination of Ca(OH)2 and H3PO4 formed Ca2P2O7 while the unreacted CaO was converted to... 

Cuprous oxide powder was added to WO3 sol as a catalyst and the composite sol was deposited on alumina substrates by spin coating process and annealing at 500 °C for 1 hour. Sensing properties of the pure and doped tungsten oxide samples to H2S gas were analyzed. WO 3-Cu2O (1%) samples showed good sensitivity towards 250 ppb of the gas at 100 °C and 1 ppm at room temperature (25 °C). Crystal structure, morphology and chemical composition of the sample were studied by X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray (EDAX) analyses and X-ray photoelectron spectroscopy (XPS). Based on these data, possible reaction mechanisms of hydrogen sulfide over WO... 

In this work, the effect of carbon dioxide partial pressure on the calcination kinetics of high purity zinc carbonate hydroxide has been studied. Non-isothermal analysis has been performed on samples at different CO 2 partial pressures by TGA and DTA. It has been found that the calcination behaviour of this material corresponds to the shrinking core model and the reaction mechanism is phase boundary controlled. The calcination reaction of zinc carbonate hydroxide starts at 240 °C. Increasing the carbon dioxide partial pressure can result in an increase in the reaction start temperature of up to 30°C. The activation energy for the reaction is calculated as 180 ± 5 kJ/mol at... 

This study introduces two new, simple, and scalable methods for synthesis of “cysteine–graphene oxide” hybrid, namely nucleophilic and covalent methods. Produced adsorbents could uptake 500 and 600 mg Hg2+/g, respectively, which are larger than capacities of most of the commercial adsorbents. By means of different instrumental techniques, chemical structures of the obtained graphene products were disclosed, and two pertinent mechanisms for their formations were suggested. Time for attaining uptake equilibrium for nucleophilic/covalent samples was 30 min/150 min, and kinetics was controlled by liquid film resistance/chemical reaction mechanisms, respectively. High selectivity and good... 

Considering the remarkable characteristics of nanomaterials, previous research studies investigated the effects of incorporating different types of these materials on improving the concrete properties. However, further studies are required to evaluate the complementary hybridization and synergistic influence of nanomaterials. In this research, the combined effect of adding nano silica particles (NS) and multi-walled carbon nanotubes (MWCNT) on enhancing both the compressive and flexural strengths of the cement paste was investigated. Moreover, the morphology of the interface between cement paste and aggregates was studied by scanning electron microscopy (SEM). The mixtures were prepared... 

Thermal oxidation of commercial ilmenite concentrate from Kahnouj titanium mines, Iran, at 500-950 C was investigated for the first time. Fractional conversion was calculated from mass change of the samples during oxidation. Maximum FeO to Fe2O3 conversion of 98.63 % occurred at 900 C after 120 min. Curve fit trials together with SEM line scan results indicated constant-size shrinking core model as the closest kinetic mechanism of the oxidation process. Below 750 C, chemical reaction with activation energy of 80.65 kJ mol-1 and between 775 and 950 C, ash diffusion with activation energy of 53.50 kJ mol-1 were the prevailing mechanisms. X-ray diffraction patterns approved presence of... 

Electrodeposition of gold nanowires is carried out in cyanide solution in polycarbonate templates with pore diameter of 80 nm. Electrochemical methods are utilized to characterize the gold electrodeposition and to obtain the nucleation and growth mechanism. The analysis of cyclic voltammograms shows that the electrodeposition of gold nanowires takes place under diffusion control. Current transients reveal that nucleation mechanism is instantaneous with a three-dimensional growth process. The transition-time measurements show that the gold elecrodeposition occurs as one-electron valence involved in the reaction mechanism. Charge transfer coefficient is also found to be 0.67 ± 0.01. The value... 

The free radical activity of lespedezacoumestan was investigated toward hydroxyl (˙OH) radical in polar and nonpolar media using density functional theory. Four reaction mechanisms including radical adduct formation, hydrogen atom transfer, sequential single electron-proton transfer (SET-PT), and sequential proton loss electron transfer were considered. The rate constants and branching ratio for all possible sites of reaction were calculated and reported for the first time. According to the obtained results, lespedezacoumestan reacts faster with ˙OH radical in aqueous solution than in nonpolar media. Also, lespedezacoumestan is an excellent ˙OH radical scavenger regardless of the environment... 

Density functional theory (DFT) calculations have been performed to investigate the electronic structure and photocatalytic activity of a hybrid Ag3PO4(111)/g-C3N4 structure. Due to Ag(d) and O(p) states forming the upper part of the valence band and C(p), N(p), and Ag(s) the lower part of the conduction band, the band gap of the hybrid material is reduced from 2.75 eV for Ag3PO4(111) and 3.13 eV for monolayer of g-C3N4 to about 2.52 eV, enhancing the photocatalytic activity of the Ag3PO4(111) surface and g-C3N4 sheet in the visible region. We have also investigated possible reaction pathways for photocatalytic CO2 reduction on the Ag3PO4(111)/g-C3N4 nanocomposite to determine the most... 

Crystalline anatase TiO2 nanoparticles were synthesized in the gas phase using an H2O-assisted atmospheric-pressure CVS process. Simultaneous oxidation/hydrolysis of TiCl4 in the H2O-assisted APCVS process demonstrates the feasibility of facile fabrication and the designed synthesis of TiO2 nanoparticles in atmospheric pressure. Kinetics and thermodynamics studies of TiCl4 reactions in the gas phase illustrated oxidation or hydrolysis domination theoretically and were confirmed by experimental runs. Effects of H2O/O2 ratio on the reactions mechanisms, phase formation, size characteristics, morphology, and purity of TiO2 nanoparticles were experimentally studied using various analytical... 

In the current research, a cost-effective and modified method with a high degree of reproducibility was proposed for the preparation of fine nanoscale and high-purity BaTiO3. In contrast to the other established methods, in this research, carbonate-free BaTiO3 nanopowders were prepared at a lower temperature and in a shorter time span. To reach an in-depth understanding of the scientific basis of the proposed process, an in-detail analysis was carried out for characterization of nanoscale BaTiO3 particles via differential thermal analysis (DTA)/thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and... 

In this work, Ag nanoparticles were loaded on ZIF-67 covered by graphene oxide (Ag/ZIF-67@GO), and its catalytic performance was studied for the heterogeneous activation of peroxymonosulfate (PMS) under visible-light. The catalyst surface morphology and structure were analyzed by FT-IR, XRD, XPS, DRS, FE-SEM, EDX, TEM, BET, ICP-AES and TGA analysis. The efficacy of PMS activation by the Ag/ZIF-67@GO under visible light was assessed by phenol degradation and E. coli inactivation. Phenol was completely degraded within 30 min by HO•, SO4•− and O2•− generated through the photocatalytic PMS activation. In addition, total E. coli inactivation was attained in 15 min that confirmed the highly...