Sharif Digital Repository

In this investigation, we have studied the kinetics and mechanism of formation and desorption of H2S on the Pt(111) surface using a kinetic random walk model. The effect of temperature on the H2S formation was studied in the range of 85-150 K. It was observed that a maximum amount of H2S is formed at 90 K and the amount is reduced at higher temperatures. H2S production yield as a function of time at different initial sulfur coverage ranging from 0.02 to 0.33 ML (1 ML ≃ 1 x 1015 atoms/cm2) was also examined. It was obvious that as the initial S coverage increases, the rate of H2S formation rapidly increases and reaches a maximum value and then declines gradually. Furthermore, according to our... 

In this investigation, we have studied the kinetics and mechanism of desorption of CO from the Cu(110) surface using a new Monte Carlo simulation and putting emphasis on high order lateral interaction. According to our simulated TPD spectra, for β 0 = 10 K/s the maximum desorption rate occurs at Tm = 218.6 K. Furthermore, analysis of simulated TPD spectra of CO desorption shows that it is strongly lateral-interactive and results an activation energy of CO desorption from Cu(110) that is Ed = 66.6 Kj/mol. These simulated results are compared with other reported results and show excellent agreement. After that we have investigated the kinetics and mechanism of desorption of CO2 from the... 

The objective of this paper is to provide optimization of falling film LiBr solution on a horizontal single tube based on minimization of entropy generation. Flow regime is considered to be laminar. The effect of boiling has been ignored and wall temperature is constant. Velocity, temperature and concentration distributions are numerically determined and dimensionless correlations are obtained to predict the average heat transfer coefficient and average evaporation factor on the horizontal tube. Thermodynamic imperfection due to passing lithium bromide solution is attributed to nonisothermal heat transfer; fluid flow friction and mass transfer irreversibility. Scale analysis shows that the... 

The mechanism of oxide desorption from the surface of Si(111) is studied. Oxide layers formed by different chemical treatments were thermally removed in a UHV chamber and the removal process was probed by Auger electron spectroscopy. Results show that the oxide formed by HCl desorbs very fast and the desorption rate is initially almost linear in time, while for oxides formed by HNO3, H2SO4 and NH4OH the rate is initially slow, becoming faster at later times. Similarity in AES spectra of different oxides indicates that the difference in the desorption rates of different oxides cannot be attributed to the difference in chemical environment. Linear increase of void coverage with the square of... 

The effect of particle size, lattice strain and crystallite size on the hydrogen desorption properties of nanocrystalline magnesium hydride powder was investigated. Commercial MgH2 powder was milled in a Spex 8000M up to 16 h and its structural evolution and desorption characteristics at different time intervals were examined using various analytical techniques. At the early stage of milling, the formation of metastable γ-MgH2 phase was noticed. While the crystallite size gradually decreased to 12 nm with increasing the milling time, the accumulated lattice strain gained a maximum value of 0·9% after 4 h milling. The highest drop in the desorption temperature (∼100°C) was attained at the... 

A novel mesoporous silica-functionalized dual Brønsted acidic species has been introduced as an efficient catalyst for solvent-free esterification of fatty acids with ethanol. The structure of the catalyst has been characterized by FT-IR spectroscopy, thermal gravimetric analysis (TGA), TEM and N2 adsorption-desorption. TGA of catalyst 1 showed no weight loss before 200 °C, indicating a high degree of hydrophobicity of the surface of the mesoporous silica. TEM images and nitrogen adsorption-desorption showed no noticeable changes to the structure of the catalyst before and after acid treatment. pH metric analysis was performed for the catalyst to determine the loading of the acidic sites.... 

We have synthesized nanocrystalline MgH2-5at% TiCr1.2Fe0.6 nanocomposite powder by high-energy mechanical alloying for onboard hydrogen storage application. Magnesium hydride and the elemental Ti, Cr, and Ni powders were milled in a SPEX 800 mill under a high purity argon atmosphere. The dehydrogenation properties of the nanocomposite were studied by simultaneous thermal analyzer. The crystallite size of the nanocomposite was determined by XRD method. It is shown that nanometric grain structure, ultrafine particle size, and the catalytic effect of the transition metals possess a relatively low desorption temperature (262 °C) with 5.5wt % hydrogen release for the nanocomposite powder. The... 

Nanostructured MgH2-Ni/Nb2O5 nanocomposite was synthesized by high-energy mechanical alloying. The effect of MgH2 structure, i.e. crystallite size and lattice strain, and the presence of 0.5 mol% Ni and Nb2O5 on the hydrogen-desorption kinetics was investigated. It is shown that the dehydrogenation temperature of MgH2 decreases from 426 °C to 327 °C after 4 h mechanical alloying. Here, the average crystallite size and accumulated lattice strain are 20 nm and 0.9%, respectively. Further improvement in the hydrogen desorption is attained in the presence of Ni and Nb2O5, i.e. the dehydrogenation temperature of MgH2/Ni and MgH2/Nb2O5 is measured to be 230 °C and 220 °C, respectively. Meanwhile,... 

Comparison of the traditional linear heating method of TPD with an original stepwise heating scheme was reported for the first time. Stepwise heating TPD was carried out by keeping the temperature constant as soon as ammonia desorption signal rises until the signal returns to the baseline. More ammonia desorption peaks on a SAPO-34 catalyst were identified using TPD with stepwise heating. The effect of temperature ramp on desorption peak broadening in TPD curve was also addressed. The more distinct ammonia desorption peaks in stepwise TPD indicates that ammonia adsorbs in about five or six different ways on SAPO-34, and attribution of different adsorptions may be explained considering some... 

The decomposition of methyl iodide on Cu(110) surface gives rise to the production of methane, ethane, and ethene over a wide range of its surface coverage. In this work a reaction mechanism based on the adsorption and subsequent surface dissociation(s) of methyl iodide followed by the recombination and desorption of the surface entities are proposed on the basis of the energetic criteria provided by the unity bond index-quadratic exponential potential method. To further amplify the arguments using the calculated activation energies of the surface reactions, desorptions, etc., the Arrhenius factor is obtained by simulation of the temperature-programmed desorption patterns fitted to the... 

The inhibitory action of N,N′-1,3-propylen-bis(3- methoxysalicylidenimine) {PMSI} on mild steel corrosion in sulfuric acid medium was investigated through electrochemical methods and evaluations based on infrared spectroscopy and scanning electron micrographs. The studies revealed that the molecule is a good mixed-type inhibitor (mostly anodic), acts as a multi-dentate ligand and repels the corrosive agents by hydrophobic forces. Its adsorption on metal surface has a physicochemical nature and obeys the Langmuir isotherm. At a critical (optimum) concentration, an anomalous inhibitory behavior was observed and interpreted at microscopic level by means of desorption/adsorption process and... 

Coke deposition mechanism on a commercial Pt-Re/γ-Al 2O3 naphtha reforming catalyst was studied. A used catalyst that was in industrial reforming operation for 28 months, as well as the fresh catalyst of the unit were characterized using XRD, XRF, and nitrogen adsorption/desorption analyses. Carbon and sulfur contents of the fresh and the used catalysts were determined using Leco combustion analyzer. The pore size distributions (PSD) of the fresh and the used reforming catalysts were determined using BJH and Comparison Plot methods. The Comparison Plot method produced the most reasonable PSDs for the catalysts. Through comparison of the PSDs of the fresh and the used catalysts, it was... 

Using multi-walled carbon nanotubes (MWCNTs), the present study focuses on their electrochemical hydrogen storage capacities. The results showed that the hydrogen desorption process is composed of two steps with voltages around -0.75 and -0.15 V. Hydrogen adsorption at -0.15 V took place at temperatures above 30 °C, and the amount of energy required for adsorbing hydrogen was 1.68 eV. The hydrogen storage capacity increased with increasing electrolyte temperature from 30 to 60 °C in both steps. The hydrogen storage capacity of the MWCNTs treated at different atmospheres showed that the decrease in the graphitization of MWCNTs led to the increase in hydrogen adsorption. The results also... 

In the present study, an aqueous root-extract of Acanthophyllum laxiusculum (AREAL) was evaluated for phenanthrene removal from two samples of contaminated soil. AREAL showed a linear solubilization enhancement for phenanthrene with a weight solubilization ratio of 0.05. Batch soil washing experiments caused the removal of phenanthrene with efficiencies of 96.7% and 78% from soils with 0.78% and 2.73% organic carbon, respectively. Desorption kinetics of phenanthrene exhibited a twophase pattern, namely, a rapid release as the initial phase and a slower removal as a subsequent phase. A two-compartment exponential model could adequately represent the two phases of the kinetic pattern of... 

The adsorption of nickel ions in an aqueous solution system was measured using zeolitic imidazolate framework-8 (ZIF-8) nanoadsorbent. ZIF-8 crystals were synthesized using the hydrothermal method. Nanoadsorbent was characterized by FTIR, XRD, SEM and N2 adsorption analysis. ZIF-8 crystals showed a high surface area of 1303 m2/g and particle size 100–150 nm. The Langmuir and Freundlich isotherms model were used to analyze the data. The sufficiently high R2 value of 0.996 resulted from the Langmuir isotherm model demonstrated the perfect performance of this model. The kinetic data were analyzed using the pseudo-first-order and pseudo-second-order models of types 1–4. Kinetic studies of the... 

Adsorption and desorption of methane by activated carbon (AC) at constant temperature and at various pressures were investigated. The effect of moisture was also studied. A volumetric method was used, up to 40 bar, at a temperature of 273.5 K. Results of a dry AC sample were compared with those obtained from a moist sample and two different ACs with different physical and surface properties were used. As expected, the results showed that the existence of moisture, trapped in the AC pores, could lead to a decrease in the amount of methane adsorbed and a decrease in the amount of methane delivered during desorption. To model the experimental results, a large variety of adsorption isotherms... 

The method of unity bond index-quadratic exponential potential (UBI-QEP) and the computer simulation of the temperature programmed desorption (TPD) patterns are employed to derive the kinetic and thermodynamic parameters associated with the steps of the pathway we propose for the catalytic decomposition of methyl iodide on the Cu(111) surface. Assuming a highly reactive `hot methyl' surface intermediate and on the basis of our calculations it is concluded that the desorption of a part of this species is responsible for the reported methyl radical TPD peak at 140 K, while a part of this surface species is trapped in the three-fold sites of the Cu(111) surface and desorbs to form the reported... 

In the present work, the synergetic effect of Ti-based catalysts (TiH2 and TiO2 particles) on hydrogen desorption kinetics of nanostructured magnesium hydride was investigated. Nanostructured 84mol% MgH2-10%mol TiH2-6%mol TiO2 nanocomposite powder was prepared by high-energy ball milling and subjected to thermal analyses. Evaluation of the absorption/desorption properties revealed that the addition of the Ti-based catalysts significantly improved the hydrogen storage performance of MgH2. A decrease in the decomposition temperature (as high as 100°C) was attained after co-milling of MgH2 with the Ti-based catalysts. Meanwhile, solid-state chemical reactions between MgH2 and TiO2 nanoparticles... 

Multi-walled carbon nanotubes (MWCNTs) with diameter of about 50 nm were synthesized using thermal chemical vapor deposition. We have investigated the influence of Mg doping to the MWCNTs on its hydrogen storage property. TEM micrographs showed that Mg was attached to the MWCNTs and discontinuous arrangement of the carbon walls was recognized in the MWCNTs. According to XPS and BET analyses, the surface functional groups and pore size of the Mg-MWCNTs are increased by interactions between the Mg and the MWCNT's outer walls. The electrochemical discharging curves of the MWCNTs and Mg-doped MWCNTs revealed that the hydrogen storage capacity was 363 and 450 mAhg -1, respectively. Volumetric... 

In the present work, high-energy mechanical alloying (MA) was employed to synthesize a nanostructured magnesium-based composite for hydrogen storage. The preparation of the composite material with composition of MgH2-5 at% (TiCr1.2Fe0.6) was performed by co-milling of commercial available MgH2 powder with the body-centered cubic (bcc) alloy either in the form of Ti-Cr-Fe powder mixture with the proper mass fraction (sample A) or prealloyed TiCr1.2Fe0.6 powder (sample B). The prealloyed powder with an average crystallite size of 14 nm and particle size of 384 nm was prepared by the mechanical alloying process. It is shown that the addition of the Ti-based bcc alloy to magnesium hydride yields...