Sharif Digital Repository

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... 

New experimental results are presented for the solubility of carbon dioxide, hydrogen sulfide in the ionic liquid 1-octyl-3-methylimidazolium hexafluorophosphate ([C8mim][PF6]) at temperatures range from (303.15 to 353.15) K and pressures up to about 2 MPa. The solubility of the mixture of CO2/H2S in [C8mim][PF6] under various feed compositions were also measured at temperatures of (303.15, 323.15 and 343.15) K and the pressure up to 1 MPa. The solubility of carbon dioxide and hydrogen sulfide increased with increasing pressure and decreased with increasing temperature and the solubility of H2S is about three times that of CO2 in the particular ionic liquid studied. The measured data were... 

Gas-phase acidities of nucleosides, combined with the knowledge of deprotonation sites, could improve our understanding of chemical reactions to biological systems. In this paper, we mainly focus our attention on the influence of cation coordination on acidities of multiple sites in cytosine nucleosides. The acidities of multiple sites in M +-L (where L represents cytosine nucleosides and M + is an alkali metal ion, including Li +, Na + and K +) complexes have been investigated theoretically, employing B3LY P6-311++G(d,p) basis sets. The geometrical characters, gas-phase acidities, sugar puckering and electronic properties of non-deprotonated and/or deprotonated complexes have been... 

Binding of Mg 2+, Ca 2+, Zn 2+, and Cu + metal ions with 2′-deoxythymidine (dT) nucleoside was studied using a density functional theory method and a 6-311++G(d,p) basis set. This work demonstrated that the interaction of dT with these cations is tri-coordinated · (O2, O4′, O5′). Among the four types of cations, Zn 2+ cation exhibited the most tendency to interact with the dT. Cations via their interaction with dT can affect the N-glycosidic bond length, the values of pseudorotation of the sugar ring, the orientation of the base unit with respect to the sugar ring, and the acidity of the O5′H, O3′H, and N3H groups in the dT nucleoside. Natural bond orbital analysis was performed to calculate... 

The binding of Mg 2+, Ca 2+, Zn 2+ and Cu + metal cations to 2′-deoxyguanosine has been analyzed, using the hybrid B3LYP, Density Functional Theory (DFT) method and 6311++G(d,p) orbital basis sets. Coordination geometries, absolute metal ion affinities, and free energies for the most stable complexes formed by Mg 2+, Ca 2+, Zn 2+ and Cu + with the nucleoside, 2′-deoxyguanosine, have been determined. Furthermore, the influences of metal cationization on the strength of the N-glycosidic bond, torsion angles and angle of Pseudorotation (P) have been studied. With respect to the results, it has been found that metal binding significantly changes the values of the phase angle of Pseudorotation... 

Retention of lead(II) ions on a polyamide nanofiltration membrane was investigated. Effects of different factors including operating pressure, lead ion concentration, anion nature, pH and composition of feed on the lead ion rejection were studied. The solutions used consisted of Pb(NO3)2, PbCl2 and PbSO4 in the single-salt solution system and Pb(NO3)2, Cu(NO3)2, Zn(NO3)2, Cd(NO3)2, NaNO3 and NH4NO3 in the binary-salt solution system. The influence of divalent and monovalent cations including cadmium, copper, zinc, sodium and ammonium on the rejection of lead ion was examined. The transmembrane pressure and lead ion concentration varied between 10 and 40bar and 20 and 400mg Pb2+/L,... 

In this study, two types of ionic liquids (ILs) based on 1 butyl 3 methylimidazolium [Bmim]+ and butyltrimethylammonium [Btma]+ cations, paired to tetrafluoroborate [BF4], hexafluorophosphate [PF6], dicyanamide [DCA], and bis(trifluoromethylsilfonyl)imide [Tf2N] anions, were chosen as adsorbates to investigate the influence of cation and anion type on the adsorption of ILs on the graphene surface. The adsorption process on the graphene surface (circumcoronene) was studied using M06 2X/cc pVDZ level of theory. Empirical dispersion correction (D3) was also added to the M06 2X functional to investigate the effects of dispersion on the binding energy values. The graphene···IL configurations,... 

This work studies the electrochemical growth behavior of cobalt nanowires in highly ordered aluminum oxide membrane. Considering the electrodeposition of metallic nanowires, cation concentration profile in each nano pore was calculated. With assumption of linear diffusion zone on the growing surface of nanowires, a modified Cottrell equation was evaluated. To confirm the model, the Co nanowires were electrodeposited into porous anodic aluminum oxide (AAO) templates and the mechanism of deposition was studied. Comparing the results of model and the experiments has proved the accuracy of the model. Also, it was observed that the growth of the Co nanowires was controlled mainly by diffusion... 

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... 

Effective masses are calculated for a large variety of perovskites of the form ABX3 differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We show that the effective masses are highly correlated with the energies of the valence-band maximum, conduction-band minimum, and band gap. Using the k·p theory for the bottom of the conduction band and a tight-binding model for the top of the valence band, this trend can be rationalized in terms of the orbital overlap between halide and metal (B cation). Most of the compounds studied in this work are good charge-carrier transporters, where the... 

We carried out molecular dynamics simulations (MD) to investigate the adsorption of calcium chloride (CaCl2) at n-hexane-water interfaces. We also measured the interfacial tensions (IFT) of the selected systems making use of the pendant-drop method. The histograms of hexane, water, and the ions indicate an electrical double layer (EDL) near the interface. The trend of the EDL indicates that chloride anions intend to adsorb to the interface more intrinsically than calcium cations. The measured interfacial width of the n-hexane-water interfaces decreases with the salt concentration. The average densities of the interfacial and bulk aqueous solutions demonstrate density heterogeneity in the... 

Molecular level understanding of the properties of ionic liquids inside nanopores is needed in order to use ionic liquids for many applications such as electrolytes for energy storage in electric double-layer capacitors and dye-sensitized solar cells for conversion of solar energy. In this study, classical molecular dynamics (MD) simulations have been performed to investigate the radial distribution, glass transition, ionic transfer number, and electrical conductivity of the ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate [EMIM][PF6] ionic liquid encapsulated in carbon nanotube (CNT). The effect of nitrogen as a doping element in CNT on these properties of [EMIM][PF6] was also... 

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... 

Effective masses are calculated for a large variety of perovskites of the form ABX3 differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We show that the effective masses are highly correlated with the energies of the valence-band maximum, conduction-band minimum, and band gap. Using the k·p theory for the bottom of the conduction band and a tight-binding model for the top of the valence band, this trend can be rationalized in terms of the orbital overlap between halide and metal (B cation). Most of the compounds studied in this work are good charge-carrier transporters, where the... 

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... 

A new Zinc phosphating bath, which produces coatings at relatively lower temperatures within a reasonable time by using of chemical accelerators has been devised. Improvement of the bath performance by the addition of divalent cations like calcium, nickel has been studied. Bath formulation and operating conditions have been optimized by coating weight determinations. Stable samples of phosphating formulations with and without calcium and nickel salts were prepared and the structure and morphology of the phosphate coatings were determined by using X-ray diffraction (XRD) techniques, scanning electron microscopy. ASTMB117 salt spray test and electrochemical impedance spectroscopy (EIS) were... 

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... 

Engineering the chemical composition of inorganic-organic hybrid perovskite materials is an effective strategy to boost the performance and operational stability of perovskite solar cells (PSCs). Among the diverse family of ABX3 perovskites, methylammonium-free mixed A-site cation CsxFA1-xPbI3 perovskites appear as attractive light-absorber materials because of their optimum band gap, superior optoelectronic property, and good thermal stability. Here, we develop a simple and very effective one-step solution method for the preparation of high-quality (Cs)x(FA)1-xPbI3 perovskite films upon the addition of excess CsCl to the FAPbI3 precursor solution. It is found that the addition of CsCl as a... 

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 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...