Sharif Digital Repository

The crystal and electronic structures of normal phase of Ba1-xKxFe2As2 for x = 0.0, 0.5 and 1.0 have been studied by using pseudopotential Quantum Espresso code based on ab-initio density functional theory. Effects of K doping on the crystal structure and lattice parameters have been calculated and compared with the experimental and computational reported data for similar compounds. The metal-metal bonding scenario was used to explain the changes of lattice parameters by K doping. The electronic structure of this system including of density of states and band structure have been calculated and investigated by K doping. One of the interesting results is that a larger peak is appeared near the... 

Polyaniline fiber (PANI) was synthesized by chemical interfacial method and doped with para toluene sulfonic acid (PTSA) through a sequential doping-dedoping-redoping process resulting in PANI-PTSA. The doped material was utilized to fabricate Vulcan-polyaniline composite of C-PANI-PTSA. Next, through reduction, Pt particles were deposited on to this composite to produce a Pt/C-PANI-PTSA electrocatalyst. To investigate the PANI-PTSA interaction with the carbon support as well as, to consider its effect upon the catalytic activity of Pt/C-PANI-PTSA, electrocatalysts with different ratios of 10, 15, 20, 25 and 30 wt% were synthesized and their activity was compared with the Pt/C (Electrochem).... 

Pechini process was used for preparation of three kinds of nanocrystalline powders of yttria-stabilized zirconia (YSZ): doped with 1.5 mol% nickel oxide, doped with 15 mol% ceria, and doped with 1.5 mol% nickel oxide plus 15 mol% ceria. Zirconium chloride, yttrium nitrate, cerium nitrate, nickel nitrate, citric acid and ethylene glycol were polymerized at 80 °C to produce a gel. XRD, SEM and TEM analyses were used to investigate the crystalline phases and microstructures of obtained compounds. The results of XRD revealed the formation of nanocrystalline powder at 900 °C. Morphology of the powder calcined at 900 °C, examined with a scanning electron microscope, showed that the presence of... 

In this study, the anticorrosive effect of dodecylbenzenesulfonicacid-doped polyaniline nanoparticles [n-PANI (DBSA)] as a conductive polymer was investigated using electrochemical impedance spectroscopy (EIS) and X-ray photoelectron spectroscopy (XPS) techniques. Initially, the n-PANI (DBSA) were successfully synthesized via inverse microemulsion polymerization leading to the spherical nanoparticles with an average diameter less than 30 nm. Two coating systems including 1 wt% n-PANI(DBSA) blended epoxy ester (n-PANI(DBSA)/EPE) and neat epoxy ester (EPE) were coated on the carbon steal substrate. The anticorrosion performance of the prepared coatings was studied using EIS measurement in 3.5%... 

Ferrite nanocrystals are an interesting material due to their rich physical properties. Here we add nonmagnetic dopants Zn and Cu to nickel ferrite nanocrystals, Ni1-xMxFe2O4 (0 ≤ x ≤ 1, M = Cu, Zn), and study how relevant properties of the samples are modified accordingly. Basically, these dopings cause a rearrangement of Fe +3 ions into the two preexisting octahedral and tetrahedral sites. In fact, this, we show, induces pertinent magnetic properties of the doped samples. In the case of the Cu-doping, the Jahn-Teller effect also emerges, which we identify through the Fourier Transform Infra-Red Spectroscopy of the samples. Moreover, we show an increase in the lattice parameters of the... 

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... 

A promising electrochemical sensor was developed based on a layer by layer process by electro-polymerization of pyrrole in the presence of new coccine (NC) as dopant anion on the surface of the multi-walled carbon nanotubes (MWCNTs) pre-coated glassy carbon electrode (GCE). The modified electrode was used as a new and sensitive electrochemical sensor for voltammetric determination of sumatriptan (SUM). The electrochemical behavior of SUM was investigated on the surface of the modified electrode using linear sweep voltammetry (LSV). The results showed a remarkable increase (∼12 times) in the anodic peak current of SUM in comparison to the bare GCE. The effect of experimental variables such... 

The microemulsion method was successfully used to prepare a series of TiO2, Fe oxide and SiO2 doped TiO2 nanoparticles at Fe/Ti atomic ratio of 10% and Si/Ti atomic ratio of 15%. The molar ratio of water to surfactant (W0) was 2. The samples were calcinated at 350°C. The structural features of TiO2, Fe oxide and SiO 2-TiO2 were investigated by XRD, UV-Visible spectroscopy, SEM and TEM. XRD data verified the formation of typical characteristic anatase form in all the prepared Fe and SiO2-doped TiO2 samples. In comparison with the pure TiO2, Fe oxide and SiO 2-TiO2 samples were relatively large in particle size, indicating that doping with Fe oxide and SiO2 can help in increasing the particle... 

In this work we report a fast two-step microwave activated synthesis of the ZnS:Mn nanocrystals. Zn(NO3)2 and Na2S 2O3 were used as the precursors and Mn(NO 3)2 was employed as the source of the impurity. The aqueous synthesis was based on the heat sensitivity of Na2S 2O3, which releases some S species on heating. Consequently, the reaction was well activated under microwave irradiation resulting in formation of ZnS:Mn nanocrystals. Thioglycerol (TG) was also used as the capping agent and the catalyst of the reaction. The synthesis process was done in two steps, i.e. 1 min irradiation without TG and then injection of TG and continuation of irradiation. ZnS:Mn nanocrystals were quickly formed... 

Electro-oxidation of alcohols (methanol, ethanol, 1-propanol and 2-propanol) on nickel dispersed into a thick layer of poly-o-aminophenol on graphite electrode (GE/POAP-SDS/Ni) was investigated. Ni-doping into the polymeric film was achieved chemically followed by enrichment of Ni(III) through cycling the potential. The electro-oxidation of alcohols on GE/POAP-SDS/Ni were found to be dominated by direct electro-oxidation with some contribution from Ni(II)/Ni(III) couple. Rate constants for the electro-oxidation of methanol, ethanol, 1-propanol and 2-propanol as derived by chronoamperometry were 1.65 × 105, 1.31 × 105, 2.53 × 104 and 1.40 × 104 cm3 mol-1 s-1, respectively. Impedance... 

Manganese doped on cubic phase nanoparticles of ZrO2 was synthesized by an impregnation method. These novel particles were carefully analyzed by various chemico-physical methods. The catalytic degradation of an organic dye, methylene blue, in the presence of Mn-doped ZrO2 nanoparticles, as well as ZrO2 nanoparticles as catalyst with aqueous hydrogen peroxide, H2O2, as an oxidizing agent has been studied in aqueous solution at room temperature. Effects of solution pH, catalyst composition and radical scavenging agents on the degree of degradation of methylene blue were also studied. Finally, the recoverability and reusability of the... 

To enhance hydrophilicity and photocatalytic activity, N-doped and N-V-codoped TiO2 films were coated on glass substrates by the sol-gel dip-coating method. The substrates were previously coated with SiO2 using the same method. The coated samples, after annealing at 450 °C for 30 min in air, were analyzed by an X-ray diffractometer, scanning electron microscope, Fourier transform infrared spectroscope, X-ray photoelectron spectroscope, and UV-visible spectroscope. The SiO2/N-V-codoped TiO2 photocatalyst showed a narrower band gap (2.93 eV) compared to the SiO2/N-doped. Degradation tests, methyl orange under UV light and stearic acid... 

Aggregated sub-micron size nitrogen doped TiO2 (N-TiO2) particles with superior optical and electrical features were successfully synthesized for embedding into commercial mesoporous TiO2 photoelectrode of dye sensitized solar cells (DSSCs) as the light scattering particles compared to undoped one. X-ray photoelectron spectroscopy and absorption spectra confirmed that the titanium dioxide is sufficiently doped by nitrogen in N-TiO2 sample. Employing these high-surface N-TiO2 in mesoporous photoelectrode of solar cells, the power conversion efficiency of 8% has been achieved which shows 17% improvement for the optimum embedded level of... 

We present linear-response density-functional theory calculations for the high-Tc superconductor La2-xBaxCuO4 to study the doping dependence of phonon dispersion. Using the virtual crystal approximation, the doping range up to x = 0.20 is investigated. We find unstable phonon modes that soften around high-symmetry points of the Brillouin zone. These branches are analyzed as a function of doping and pressure. The structural distortions related to these phonons are in accordance with the observed phase transitions from the high-temperature tetragonal (HTT) phase to the low-temperature orthorhombic (LTO) and the low-temperature tetragonal... 

Global environmental pollution and energy supply demand have been regarded as important concerns in recent years. Metal oxide semiconductor photocatalysts is a promising approach to apply environmental remediation as well as fuel generation from water splitting and carbon dioxide reduction. ZnO nanostructures have been shown promising photocatalytic activities due to their non-toxic, inexpensive, and highly efficient nature. However, its wide band gap hinders photo-excitation for practical photocatalytic applications under solar light as an abundant, clean and safe energy source. To overcome this barrier, many strategies have been developed in the last decade to apply ZnO nanostructured... 

The structural, electrical, optical, and photovoltaic properties of aggregated submicron nitrogen-doped TiO2 particles (NTiO2) and the influence of utilizing them, in comparison with undoped ones, as the light-scattering layer of dye-sensitized solar cells were investigated. Field emission scanning electron microscope, X-ray diffraction, and diffuse reflectance spectra showed that both type samples have similar morphology, crystal phase, and scattering feature. Moreover, photoluminescence, Mott–Schottkey, and photovoltaic characteristics such as IMPS/IMVS and charge extraction analysis indicated that the NTiO2 layer is an efficient scatterer in two aspects: enhancement of light-harvesting... 

Sulfur doped TiO2 layers containing nano/micro-sized pores were synthesized by micro-arc oxidation process. Effect of the applied voltage and the electrolyte composition on physical and chemical properties of the layers was investigated using SEM, AFM, XRD, XPS, and EDS techniques. A UV-vis spectrophotometer was also used to study optical properties of the layers. It was found that the doped layers were porous with a pore size of 40-170 nm. They consisted of anatase and rutile phases with varying fraction depending on the applied voltage and electrolyte concentration. Our XPS investigations revealed the existence of sulfur in the forms of S4+ and S6+ states which substituted Ti4+ in the... 

S-doped TiO2 layers were grown on titanium substrates by MAO process. SEM results revealed a porous morphology with a pore size of 40-100 nm. Our XRD analysis showed that the anatase relative content reached its maximum value at the voltage of 500 V. The existence of sulfur in the states of S 4+ and S6+ which substituted Ti4+ in the titania crystalline lattice was confirmed by XPS results; meanwhile, no S 2- was detected. That is, a cationic doping was observed. EDS results showed that sulfur concentration in the layers increased with the voltage. The band gap energy was also calculated as 2.29 eV employing a UV-Vis spectrophotometer  

Depending on the type of dopant metal, many kinds of zircon based pigments are produced and blue vanadium pigment is the most important one of them. In this study, blue zircon ceramic pigments were synthesized from intermediate product, resulting from decomposition of zircon sand with NaOH. In this regard, various amounts of sulfuric acid, water, NH4VO3 as colorant, NaF as mineralizer and extra quartz were added to the prepared Na 2ZrSiO5. Role of quartz was to omit the repercussions of presence of free zirconia in the composition. The main objective of this work is to assess various reactions at different temperatures during blue pigment synthesis. Phase analysis was done by X ray... 

In order to study the Hall effect in pure and CNT-doped Y-123 polycrystalline samples, we have measured the longitudinal and transverse voltages at different magnetic field (0 - 9 T) in the normal and vortex states. In the normal state, the Hall coefficient is positive and decreases with increasing temperature, and can be approximately fitted to RH = a + bT-1. We have found a sign reversal in the pure sample for the magnetic field of about 3 T, and double sign reversal of the Hall coefficient in the 0.7 wt% CNT-doped sample at about 3 and 5 T. The Hall resistivity in our samples depends on the pinning