Photocatalytic degradation of RhB for all samples under simulated solar light illumination and absorption spectra of RhB over 15 wt% SrTiO3/NiFe2O4 nanocomposites.

We have employed density functional theory to investigate the (110), (101), (100), and (001) surfaces of SnO 2 within the pseudopotential, plane-wave method. Based on a thermodynamic defect model, the surface stabilities were evaluated as functions of oxygen partial pressure and temperature. Calculations showed that, below 600 K, the stoichiometric (110) has the lowest surface energy for a wide range of oxygen partial pressures, followed by the (100), (101), and (001). At higher temperatures, the stability transition from the stoichiometric to a Sn-rich termination tends to occur on all these surfaces (except the (001)) at ultrahigh vacuum. Such transitions may shift to higher pressures with increasing temperature. An equilibrium surface phase diagram was then developed to illustrate the environment dependence of these surfaces. The electronic structure of the stoichiometric (110) was also analyzed based on the electron density of states and differential charge density distribution. V

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SEM image of as-synthesized NiFe2O4/BiOI (NFO/BOI) nanocomposites (a) and schematic illustration of excitation and separation of photo-induced electron–hole pairs for NFO/BOI nanocomposites (b).

The study of the solid–liquid phase equilibrium for the [HAE]Cl–MgCl2–H2O system is of significance for the preparation of anhydrous magnesium chloride using the thermal decomposition of the complex ([HAE]Cl·MgCl2·6H2O), which is synthesized by the reaction of aniline hydrochloride ([HAE]Cl) and bischofite (MgCl2·6H2O). In this study, a rigorous and thermodynamically consistent representation for the [HAE]Cl–MgCl2–H2O system was developed on the basis of the electrolyte nonrandom two-liquid (ENRTL) activity coefficient model embedded in Aspen Plus. The solubility of [HAE]Cl in water and magnesium chloride solutions over the temperature range from 277 to 370 K was measured by use of the dynamic method. With the equilibrium constant of [HAE]Cl obtained using experimental solubility of [HAE]Cl in water and the phase equilibrium equation, the new ENRTL parameters were obtained by regressing the solubility data for the two binary systems [HAE]Cl–H2O and MgCl2–H2O and the one ternary system [HAE]Cl–MgCl2–H2O at MgCl2 concentrations of 0.51 and 2.17 mol·kg–1. These obtained parameters could accurately predict the solubility for the ternary [HAE]Cl–MgCl2–H2O system at MgCl2 concentrations of 1.05, 1.56, 2.72, 3.21, 3.87, 4.32, and 5.05 mol·kg–1. The values at multiple saturated points at 298.15 and 323.15 K were accurately predicted with help of the newly developed model. The behavior of the ternary [HAE]Cl–MgCl2–H2O system at the two temperatures are successfully visualized with lucidity on an equilateral triangle. All of these will provide a thermodynamic basis for the preparation of the [HAE]Cl·MgCl2·6H2O complex.