Sharif Digital Repository

In this research, we investigate the effect of alkali metal cations including Li, Na and Cs in hydrothermal solution on the morphology, stability, and photoactivity of nanostructured TiO2 nanoflakes as a photoanode. The TiO2 nanoflakes are formed through hydrothermal treatment of Ti foil in 1.0 M LiOH, NaOH or CsOH at 100 °C for 3 h. By subsequent thermal reduction of the structure in an optimized Ar/H2 environment, conductive TiO2 nanoflakes were formed. The reduction treatment remarkably improves the photocurrent density of the TiO2 nanoflakes and has the highest impact on the sample treated in the NaOH alkali solution. For the nanoflakes produced in NaOH alkali solution, the bandgap is... 

Herein, a new dopant-free organic material, PV2000, as a stable hole transporting layer (HTL) for the fabrication of stable and efficient perovskite solar cells (PSCs) is introduced. For this purpose, planar PSCs using a triple-A cation perovskite composition are fabricated and the commonly used 2,2′,7,7′-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9′-spirobifluorene (spiro-OMeTAD) HTL is replaced by dopant-free PV2000 polymer. The characterization results disclose that the PV2000 has a great thermal stability, good hole mobility, and suitable band alignment that matches well with the valence band of triple-A cation perovskite. After proper optimization of PV2000 film thickness, a planar PSC... 

Nowadays, putting forward an accurate cancer therapy method with minimal side effects is an important topic of research. Nanostructures, for their ability in controlled and targeted drug release on specific cells, are critical materials in this field. In this study, a pH-sensitive graphene oxide-l-arginine nanogel was synthesized to carry and release 5-fluorouracil. Optimized conditions using statistical analysis, based on the maximum relative viscosity of nanogel, were evaluated: 5.489 for the concentration of l-arginine and 2.404 for pH. The prepared nanogels were characterized using scanning electron microscope and transmission electron microscope images and Fourier-transform infrared... 

In this study, quick route-coating is practiced to substitute methyl ammonium (MA) cation with formamidinium (FA) at different ratios. Through optimizing the MA:FA ratio, a maximum power conversion efficiency (PCE) of 8.31% is achieved for holes transporting material-free MA0.8FA0.2PbI3 mixed PSCs with the JSC of 19.02 mA/cm2, VOC of 0.859 V and FF of 50.88%. Then, to improve the performance, stability and carrier transport dynamic, various additives (PVA, PVP, PEG and EC) are incorporated into the perovskite layer. The treatment of perovskites with additives has proved to cause significant changes in the surface roughness, charge accumulation, charge transport, charge transport resistance,... 

The present research sheds new light on the development of a triple-cation quasi-two-dimensional (2D) perovskite family with the general formula of (S1−xS′x)2[Cs0.05(FA1−xMAx)0.95]3Pb4(I1−xBrx)13, in which two spacers, namely 5-ammonium valeric acid iodide (S) and tetra-n-octylammonium bromide (S′) were simultaneously incorporated. Morphology, crystal structure, optical properties, photovoltaic performance, and internal resistances of such compound were systemically studied in comparison with an analogous single-cation 2D counterpart (i.e. (S)2(FA)3Pb4I13) as a reference. X-ray diffraction set forth that the films deposited based upon these compounds had a 2D perovskite crystal structure... 

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX3 upon variations of the monovalent and bivalent cations A and B and the halide anion X. We found that the two key ingredients are the overlap between atomic orbitals of the bivalent cation and the halide anion, and the electronic charge on the metal center. In particular, lower gaps are associated with higher negative antibonding overlap of the states at the valence band maximum (VBM), and higher charge on the bivalent cation in the states at the conduction band minimum (CBM). Both VBM orbital... 

In this study, the structural and electronic properties of a carbohydrate-based (6-amino-6-deoxy hexopyranose [ADHP]) ionic liquid were explored. The interactions among 3 anions (BF4 ¯, PF6 ¯, and ClO4 ¯) and ADHP as cation were investigated at B3LYP/6-311++G(d,p) level. Based on the calculated interaction energy, it was found that PF6 ¯ anion has the highest interaction energy with ADHP. It was found that the hydrogen bonds play an important role in the interaction of ion pairs. The nature of hydrogen bonds in the optimized ion pars was analyzed by using natural bond orbital analysis and the quantum theory of atoms in molecules. The linear relationship between electron density at the bond... 

In this study, the Geant4 toolkit is utilized to present a new approach for simulation of the D-T interaction. The neutron production cross-section and the energy/angle distribution of neutrons produced as the D-T data libraries are incorporated in the Geant4, and their performance is evaluated. The spectra shape of the produced neutrons of the D-T interaction simulated by the Geant4 show good agreement compared to the results of the comparative codes (i.e. MCUNED, ENEA-JSI, and DDT). However, some differences are observed, especially, in angular range of 90-95 degrees. The reason for these differences as well as the results of the proposed approach in comparison with the results of the... 

The concerns for water availability, affordability and environmental consideration have motivated more research on the development of smart water injection for enhanced oil recovery process. Although wettability alteration has been considered as the dominant mechanism, there is an ample space in this area needs to be explored more. Therefore, a systematic series of experiments is designed and performed to examine the effect of salinity and ion type on the wettability of the carbonate rock surface to find the active mechanisms. For this purpose, the concentrations of different salts including NaCl, KCl, CaCl2 and MgCl2 are examined during 10 days of soaking for salts concentrations range of... 

Purpose: This paper aims to study peroxymonosulfate (PMS) activation in the ultraviolet (UV)/ozone process for toxic cyanide degradation from aqueous solution by a novel and simple method. Design/methodology/approach: Photocatalytic degradation of cyanide (CN-) was carried out using a bench-scale photoreactor. Optimization of the UV/ozone process for the highest removal of cyanide was obtained. The effect of parameters such as ozone concentration, PMS concentration, temperature, cations (Cu2+, Co2+ and Fe2+), cyanide concentration, anions (bicarbonate, carbonate, chloride, nitrite, nitrate and sulfate [SO42−]) and scavengers (ethanol [EtOH], humic acid, TBA and NaN3) was investigated for CN-... 

In a nutshell, this study outlines the efficacy of mixed dimensional (2D/3D) hybrid perovskites by developing a new class of triple-cation quasi-2D perovskites having (S0.97S′0.03)2[Cs0.05(FA0.97MA0.03)0.95]n-1Pbn(I0.07Br0.03)3n+1 general composition, in which a mixture of ý5-ammonium valeric acid ýiodideý (S) and tetra-n-octylammonium ýbromide (S′) was employed ýas a spacer.ý The effect of the 2D and 3D structures molar ratios (i.e., C=2D/2D+3D) in the range of 0-100 % on photovoltaic performance of the deposited photoanodes was systemically studied. Drawing a comparison between such compounds and an analogous triple-cation 3D counterpart (i.e., Cs0.05(FA0.83MA0.17)0.95Pb(I0.83Br0.17)3) as... 

Nanostructured graphene based membranes demonstrated excellent capabilities in various applications in nanofiltration and energy conversion due to unique atomically smooth surfaces and adjustable pore size or interlayers spacing at Angstrom scales. There are some reports on the osmotic power generation using physical confinements and electrostatic interactions between ions and GO membranes. However, the results indicated insufficient power densities (˂1 W/m2) can be achieved because of swelling of interlayer spacing of the GO membranes upon exposure to aqueous solutions which results in reducing the influence of confinement on ionic motilities. Here, the GO fibers is presented as one... 

Choosing the appropriate ion exchange membrane in vanadium redox flow batteries plays an important role in achieving optimal system performance. In this article, the implementation of commercial cation exchange membranes (Nafion 115, Nafion 117, and Nafion 212), anion exchange membranes (FAP 450 and QA-PFE), and the combination of them are investigated. In this regard, the effects of membrane type, thickness, electrical conductivity, and the transfer of vanadium species at different current densities are examined carefully. In addition, the influences of the flow rate and the concentration of electrolytes are investigated using a comprehensive developed model. The model predictions are... 

Cu2ZnSnS4 (CZTS) is a good candidate for cost-effective perovskite solar cells (PSCs) due to its direct bandgap with a value of 1.4–1.5 eV. In this study, we investigate CZTS ink as an inorganic hole-transport-layer (HTL) in CsMAFAPbIBr mixed halide PSCs. We study the cell efficiency and hole extraction from the perovskite layer for different thicknesses of HTL. The optimized device exhibits better hole selectivity, and the best efficiency of the device (12.84%) is achieved for the CZTS layer with a thickness of 159 nm. The prepared samples were also tested by open-circuit voltage decay analysis and electrochemical impedance spectroscopies. Results show that the optimized device effectively... 

Recent insights into the nanomedicine have revealed that nanoplatforms enhance the efficacy of carrier in therapeutic applications. Here, multifunctional nanoplatforms were utilized in miRNA-101 delivery and NIR thermal therapy to induce apoptosis in breast cancer cells. Au nanorods (NRs) or nanospheres (NSs) covered with graphene oxide (GO) were prepared and functionalized with polyethylene glycol as a stabilizer and poly-L-arginine (P-L-Arg) as a targeting agent. In nanoplatforms, coupling Au@GO prepared stable structures with higher NIR reactivity. P-L-Arg substantially enhanced the cellular uptake and gene retardation of stuffs coated by them. However, rod-shape nanoplatforms indicated... 

The present paper reports the spectroscopic investigations on the complexation of Cu(II) with two macrocyclic ligands bonded to [60]Fullerene (L1 and L2) measured in N-methylpyrrolidone (NMP) as solvent. On the basis of UV–vis-NIR spectroscopy applying Jobs method of continuous variation, typical 1:1 stoichiometries were established for the complexes of Cu(II) with L1, and L2. DFT calculations suggested that superior HOMO distributions spread over the nitrogen-donor (as well as somehow oxygen- donor in L2) groups of L1 and L2 macrocycles were the key factor for the observed Kb value enhancement. Thermodynamic stabilities for these complexes have also been determined employing... 

In the present paper, new H2S gasochromic nanomaterial of mixed silver nickel ammonium phosphomolybdate synthesized by microwave assisted technique is reported. The microwave treatment was performed in the solid phase using urea and ammonium nitrate as the promoter and oxidizer agents. The designed process allows rapid synthesis of large amounts of this product in nanosized particulate morphology. Morphological and structural features of the prepared products were studied in detail. Chemical analyses indicated a stoichiometry of (NH4)0.5Ni0.75AgPMo12O40·4H2O revealing a Keggin-type framework with substitution of silver and nickel cations in its secondary structure. A home-made set-up was... 

In this study, adsorption of important pollutant cations on the surface of graphitic carbon nitride (g-C3N4) was investigated by density functional theory. The calculations indicated that N6 cavity surrounded by triazine units is the most probable adsorption site on this surface. The structural optimizations also predicted a planar surface for Cr3+, and Ni2+/g-C3N4 systems while the structure of the surface for other systems indicated a considerable distortion with strong dependency on the cation size. Also, g-C3N4 surface exhibited the high adsorption energies for Cr3+, As3+, and Sb3+ ions in the gas phase. However, formation energies of the metal-aquo complexes of these cations indicated... 

Various thermodynamic and structural properties of amino acid ionic liquids (AAILs), comprising 1-(2-Hydroxyethyl)-3-methyl imidazolium ([C 2 OHmim] + ) cation mixed with Glycinate [Gly], Serinate [Ser], Alaninate [Ala], and Prolinate [Pro] AA anions are explored using molecular dynamic (MD) simulations and quantum theory of atoms in molecules (QTAIM) analysis. In general, the simulated thermodynamic results are in good agreement with the reported experimental data. Structural dependence of vdW- and electrostatic energies of AAILs is [Pro] > [Ala] > [Ser] > [Gly] and [Gly] > [Ala] > [Pro] > [Ser], respectively. The similar trend of electrostatic energies is found for their interaction... 

In this study, a novel inorganic/organic hybrid pigment based on zinc cations/Ferula Asafoetida leaves extract (Zn-FALE) was synthesized, and its corrosion protection properties were investigated in a saline solution and an organic coating. Interactions of components between Zn2+ cations and FALE were assessed by thermo-gravimetric analysis (TGA) and ultraviolet-visible (UV–visible) spectroscopy. Corrosion inhibitive performance of FALE and Zn-FALE pigments in the solution phase and coating phase was studied using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). TGA and UV–visible results revealed the proper chelation between inorganic and organic components of...