Sharif Digital Repository

We have investigated the role of electron-electron correlation in SrRuO 3 and CaRuO 3 bulk structures. At first, the DOS of SrRuO 3 and CaRuO 3 is obtained using the full potential linearized augmented plane wave method by LSDA. We have then calculated the electronic structure, dielectric function, self-energy, and spectral function for the bulk SrRuO 3 and CaRuO 3 by GWA. The shifting of the Ru t 2g orbitals, broadening in Ru valance bands, and also the enhancement in exchange splitting shows better agreement between the GWA many-body correction with the bulk experimental results. But, in spite of the many-body correction, the GWA results is not completely consistent with the PES... 

The water-gas shift reaction occurs competitively to the main reaction of the Ir-catalysed methanol carbonylation process. To study the effect of seven factors including temperature, pressure, iridium, ruthenium, methyl iodide, methyl acetate and water concentrations on the formation of hydrogen and carbon dioxide as a result of the water-gas shift reaction and other side reactions in the carbonylation of methanol to acetic acid, the experimental design method combined with response surface methodology (RSM) was utilised. Central composite design at five levels (with α=1.63) was used to design experiments. A quadratic model that included the main and interaction effects of variables for H 2... 

The present work describes the preparation and electrochemical characterization of RuO2/MWCNT/Stainless Steel Mesh (SSM) electrode as compared with a MWCNT/SSM electrode in the positive half-cell of a Vanadium Redox Flow Battery (VRFB). The electrochemical characterization of prepared electrode was carried out using cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS) and galvanostatic charge/discharge procedures. The electrochemical activity of MWCNT/SSM modified with RuO2 as positive electrode in a VRFB was notably improved. The RuO2-included electrodes demonstrated high peak current ratio, small peak potential difference and high electron... 

Titanium anodes activated by noble metal oxides possess a wide range of advantages and applications. Actually, coating of titanium anodes by highly conductive oxides of noble metals (Ru, Ir) dramatically increases the lifetime of these anodes. In this study, the binary coating consisting of Ti and Ru and the ternary coating consisting of Ti, Ru and Ir were prepared through sol–gel method. After coating of the titanium substrate, the corrosion behavior of coatings was studied by anodic polarization and cyclic voltammetry tests. The lifetime of anodes was determined using accelerated corrosion test. The morphology of coatings was examined by field emission scanning electron microscopy and... 

A mathematical model was developed to describe the performance of nanoparticulate mixed oxide pseudocapacitors based on RuO 2-MO 2 (M being another suitable transition metal) under galvanostatic charge/discharge regime. Both double layer and faradaic processes were taken into account. The effects of the active material's particle size and composition were examined. Furthermore, the influence of discharge current on the extents of double layer and faradaic contributions was analyzed. The model analysis showed that the energy density declined upon increasing the volume fraction of larger particles. © 2008 Springer-Verlag  

Developing effective and priceless electrocatalysts is an indispensable requirement for advancing the efficiency of water splitting to get clean and sustainable fuels. Herein, we reported a feasible strategy for preparing a trimetallic (NiCoFe) superior electrocatalyst with a novel open-cage/3D frame-like structure for an oxygen evolution reaction (OER). It is prepared by consequent thermal treatments of a CoFe Prussian blue analogue frame/cage-like structure under an argon (CoFeA-TT) atmosphere and then electrochemical deposition of nickel-cobalt sulfide nanosheets as a shell layer on it. The electrochemical measurements demonstrated that the deposition of NiCo-S on CoFeA-TT... 

Nowadays, there is a growing interest in synthesizing electrodes used in zinc electrowinning, increasing active surface area, decreasing specific energy consumption, and the oxygen evolution reaction (OER) overpotential. In this study, modified nanocomposite anodes were synthesized by applying pulsed and constant direct current electrodeposition to improve the catalytic activity of the electrodes toward the oxygen evolution reaction (OER) and reduce energy consumption in zinc electrowinning. By decreasing particle size, the active surface area of PbO2-RuO2 nano-mixed composite electrode was 2.88 and 14.22 times greater than PbO2-RuO2 microcomposite and pure PbO2 electrodes, respectively.... 

Nonprecious and effective electrocatalyst development is an essential requirement for boosting water-splitting efficiency to obtain clean and sustainable fuels for future renewable energy demands. Herein, we reported an ultrafast and feasible strategy for constructing an S-doped bimetallic iron/nickel oxy(hydroxide) (S-(Fe/Ni)OOH) as a superior electrocatalyst for oxygen evolution reaction (OER). It is prepared by consequent electroplating of nickel nanocone arrays (NiNCAs) on carbon cloth (CC) and stainless-steel mesh (SSM) and then formation of S-(Fe/Ni)OOH layers on them by ultrafast one-step oxidation solution-phase method in the solution of Fe3+ and sodium thiosulfate at room... 

Zeolitic imidazole frameworks (ZIFs) provide an exciting platform to design and fabricate non-precious-metal carbon-based catalysts for oxygen reduction/evolution reaction (ORR/OER). Herein, we elaborately design a facile enzyme-assisted synthetic strategy that enables to tailor the ZIFs precursors into structural stable decussation shape, which derived Co nanoislands grafted on decussate N-doped carbon nanoleaves (D-Co@NC) can well retain the interpenetrating nanostructure. Benefiting from the combined advantages of compositions and interpenetrating nanostructures, D-Co@NC possesses 5.2 times higher exposed electrochemical active area than the conventional dodecahedral one, thus endowing... 

Developing extremely efficient electrocatalysts for oxygen evolution reactions (OER) is a decisive step toward the progression of rechargeable metal-oxygen batteries, CO2 reduction, and water-splitting. Nanoporous high-entropy transition-metal sulfides (np-HETMS) represent a new generation of promising OER catalysts by virtue of their exceptional catalytic activity. However, their synthesis maintains to be a challenge by reason of the thermodynamic immiscibility of the constituting multi-principal metallic elements in the sulfide structure. Herein, for the first time, the np-HETMS ((CoFeNiMnCu)S2) nanoparticles with pyrite-phase was synthesized via a facile and easy adaptable...