International Journal of Minerals Metallurgy and Materials
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2022
·Vol. 29
·期 2
·248-255
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IF 3.85
Ren Guoxing,Xiao Songwen,Liao Caibin,Liu Zhihong
As a part of the fundamental study related to the reduction smelting of spent lithium-ion batteries and ocean polymetallic nodules based on MnO-SiO 2 slags, this work investigated the activity coefficient of NiO in SiO 2 -saturated MnO-SiO 2 slag and Al 2 O 3 -saturated MnO-SiO 2 -Al 2 O 3 slag at 1623 K with controlled oxygen partial pressure levels of 10 −7 , 10 −6 , and 10 −5 Pa. Results showed that the solubility of nickel oxide in the slags increased with increasing oxygen partial pressure. The nickel in the MnO-SiO 2 slag and MnO-SiO 2 -Al 2 O 3 slag existed as NiO under experimental conditions. The addition of Al 2 O 3 in the MnO-SiO 2 slag decreased the dissolution of nickel in the slag and increased the activity coefficient of NiO. Furthermore, the activity coefficient of NiO ( γ NiO ), which is solid NiO, in the SiO 2 saturated MnO-SiO 2 slag and Al 2 O 3 saturated MnO-SiO 2 -Al 2 O 3 slag at 1623 K can be respectively calculated as γ NiO = 8.58 w (NiO) + 3.18 and γ NiO = 11.06 w (NiO) + 4.07, respectively, where w (NiO) is the NiO mass fraction in the slag.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2022
·
IF 3.119
Yang Li,Kejia Liu,Long Meng,Yong Wang
The solubility of methyl 1,2,4-triazole-3-carboxylate in 14 solvents (methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, isobutyl alcohol, acetonitrile, acetone, 2-pentanone, 3-pentanone, 4-methyl-2-pentanone, cyclopentanone, cyclohexanone, tetrahydrofuran) in the range from 278.15 to 318.15 K and at atmospheric pressure was measured in this study. The solubility of methyl 1,2,4-triazole-3-carboxylate in all solvents increases with the increasing temperature. The solubility of methyl 1,2,4-triazole-3-carboxylate in the solvents except for methanol and cyclohexanone does not show much difference, and is significantly smaller than that in methanol and cyclohexanone. The solubility of methyl 1,2,4-triazole-3-carboxylate is not strictly related to polarity of the solvents as it is to the existence of other factors. The solubility of methyl 1,2,4-triazole-3-carboxylate was correlated by the λh equation, modified Apelblat model, and Yaws model. The Yaws model is the best one among the three models with average relative deviation (ARD) and average root-mean-square deviation (104(RMSD)) of 1.18% and 0.364. The work in this study provides important solubility data for purification and synthesis of methyl 1,2,4-triazole-3-carboxylate.
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JOURNAL OF CHEMICAL THERMODYNAMICS
·
2022
·
IF 3.269
Song Lin,Houchun Yan,Yueyang Jiang,Hongyue Guo,Yicong Zhao,Mai Han,Qingsong Li
The liquid–liquid equilibrium (LLE) data of water, 2,2,2-trifluoroethanol (TFE) and different solvents {1-hexanol, 1-pentanol, 1-octanol and 2-octyl alcohol} were measured at 303.2 K under 101.3 kPa. The distribution coefficient (D) and selectivity factor (S) were calculated, and the results showed that the four extractants had good separation effects. The experimental data were successfully correlated by the two thermodynamic models of NRTL and UNIQUAC. In addition, the binary interaction parameters were obtained. The root mean square deviation (RMSD) of the fitting results were all less than 0.6%. The GUI-MATLAB was used to verify the consistency of the binary interaction parameters calculated by the thermodynamic models.
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APPLIED SURFACE SCIENCE
·
2022
·
IF 7.392
Shuaizhao Jin,Xin Gu,Xiaohan Yu,Xiaoli Guan,Yixin Yan,Kaikai Wu,Liming Zhao,Yan Zhu,Shuhong Sun,Jinkun Liu,Jin Hu,Jun Zhao,Lingde Kong,Wenyun Yang,Qingming Chen,Parviz Kameli,Xiang Liu
Compared with conventional thermal and magnetic sensing materials, perovskite manganese oxide films with a rapid shift from ferromagnetic metals to paramagnetic insulators can be more suitable for the fabrication of uncooled infrared bolometers and magnetic sensors. However, the main challenge is to obtain perovskite manganese oxide films with high temperature coefficient of resistivity ( TCR ) and low field magnetoresistance ( LFMR ) at room temperature . In this study, La 1- x K x MnO 3 (LKMO, 0.10 ≤ x ≤ 0.35) films with different K-dopant amounts were prepared on SrTiO 3 substrates using sol–gel spin coating method. A comprehensive analysis of their structure, morphology, and ionic valence enabled one to conclude that varying K-dopant content from 0.10 to 0.30 caused a decrease in Mn-O bond lengths and an increase in Mn-O-Mn bond angles, as well as caused the grain growth and the rise in Mn 4+ content in LKMO films. All these changes resulted in a significant alteration in the resistivity of LKMO films, thereby providing the larger TCR and LFMR values at room temperature. According to the results, La 0.7 K 0.3 MnO 3 with 13.13 % K −1 TCR and La 0.85 K 0.15 MnO 3 with 46.39% LFMR (under an external magnetic field of 1 T) are promising materials for the manufacturing of uncooled infrared bolometers and magnetic sensors, respectively.
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Inorganic Chemistry Frontiers
·
2022
·Vol. 9
·期 22
·5932-5940
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IF 7.779
Yufei Song,Shaoxin Cui,Zhen Qian,Hongwei Yu,Zhanggui Hu,Jiyang Wang,Yicheng Wu,Hongping Wu
Three new chalcohalide nonlinear optical crystals, [ASr4Cl][Ge3S10] (A = Na, K) and [KBa4Cl][Ge3S10], have been successfully designed and synthesized by combining the covalent [Ge3S9] clusters and ionic [AB4Cl] frameworks. Their crystal structures were determined by single crystal X-ray diffraction, which showed that all three compounds crystallized in the noncentrosymmetric and polar space group of P63. Three structures are iso-structural and can be seen as salt-inclusion structures with the isolated [Ge3S9] clusters stacked alternately along the c axis and 1∞[ClNaSr(2)3]6+ chains acting as scissors to cut the connection between the [Ge3S9] clusters, which is still rare in the known chalcohalides. The IR and Raman spectra indicate that [ASr4Cl][Ge3S10] (A = Na, K) and [KBa4Cl][Ge3S10] have wide IR transparent windows up to 20 μm. UV-Vis-NIR diffuse reflectance spectra manifest that all three compounds have large band gaps of 3.54, 3.51, and 3.57 eV, respectively. In addition, the title compounds also exhibit large laser damage thresholds (∼12 × AgGaS2) and moderate SHG responses (1.08, 0.91, and 0.82 × AgGaS2, respectively). These properties demonstrate their potential as IR NLO crystals. Furthermore, the influence of the (M + N)/Q ratios (M = IIIA or IVA, N = IB or IIB or cations coordinated as [MxQy] anionic groups; Q = S, Se) on the anionic group structural dimensions was discussed, and the structure–property relationship was also studied based on the first-principles calculations. These may produce some insights for designing new chalcohalides.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2022
·
IF 3.119
Xiaohui Song,Jinqiu Ma,Lingzong Meng,Tianlong Deng,Yafei Guo,Yong Ma,Dan Li
The solubilities, refractive indices, and pH values in the NaCl–Na2SO4–NaHCO3–H2O system at 323.15 K were determined by the isothermal solubility method. The dry-salt diagram of the system consists of three isothermal solubility curves saturated with two salts, one invariant point, and three crystallization regions of NaCl, Na2SO4, and NaHCO3. Two models were applied to predict the solubilities in the system based on the Pitzer model. Model I assumes that there is only one carbon species HCO3– in the solution. Model II supposes that there are three carbon species corresponding to HCO3–, CO32–, CO2(aq), and OH– in the solution. Both the computed solubilities with the two models were basically consistent with experimental results. The concentrations of HCO3–, CO32–, CO2(aq), and OH– were calculated by model II. The dominant form of carbon species is HCO3–, and the concentrations of CO32– and CO2(aq) in the sodium bicarbonate solution can be neglected. Model II can be used to describe the experimental pH values. The mean activity coefficients of NaCl, Na2SO4, and NaHCO3, osmotic coefficients, and water activities were also calculated with the Pitzer model.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2021
·
IF 2.694
Kui Wu,Youliang Guan,Zujin Yang,Hongbing Ji
The solid–liquid equilibrium of isophthalonitrile (IPN) in 16 solvents (methanol, ethanol, n-propanol, isopropanol, acetone, ethyl acetate, acetonitrile, chloroform, cyclohexanone, cyclopentanone, methyl acetate, ethyl formate, 2-pentanone, tetrahydrofuran, toluene, and diethyl ether) was measured by using a static equilibrium method at temperatures T = 273.15–324.75 K under atmospheric pressure. The results demonstrated that the solubility of IPN in these 16 monosolvents increased with increasing temperature. The largest solubility values of IPN were found in cyclopentanone, and the lowest were in isopropanol. The values of solubility in ketones were much larger than those in esters and alcohols. In alcohols, the solubility ranked as methanol > ethanol > n-propanol > isopropanol, and the sequence was identical to that of the solvent polarities. The polarity of the solvent is an important factor influencing the solubility profiles of IPN in alcohols, despite that the conclusion is not supported by other kinds of solvents studied. Moreover, the Apelblat equation, λh equation, Wilson model, and nonrandom two-liquid model were used to correlate the experimental values. The calculated values of four models all provided good fitting results with the experimental data, and the values of root-mean-square deviation and relative average deviation (RAD) were no more than 6.84 × 10–4 and 6.84 × 10–3, respectively. Furthermore, the thermodynamic properties of the mixing process for IPN in selected solvents were calculated, that is, mixing Gibbs energy (ΔmixG), molar enthalpy (ΔmixH), and molar entropy (ΔmixS). The results indicated that the mixing process of IPN was a spontaneous and entropy-driven process. The solid–liquid equilibrium data and solution thermodynamics would be helpful for the synthesis and purification of IPN in the industry.
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JOURNAL OF MOLECULAR LIQUIDS
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2021
·
IF 6.165
Hui Ma,Dan Luo,Qi Zhao,Rui Liu,Zhenzhou Zhang,Xianglin Hou,Xiaohuan Sun,Yingxiong Wang
Diffusion-ordered spectroscopy (DOSY) is a powerful and efficient technique for the analysis of complex mixtures, relying on their differential in self-diffusion coefficient. However, DOSY is often struggled to separate signals pertaining to isomeric species, especially positional isomers. Here, for the first time, we describe the novel design of 18-crown ether-6 (18C6) and 18C6/K + complex as matrixes to discriminate and identify positional isomeric mixtures of phenylenediamine, nitroaniline, phthalic acid, dimethoxybenzoic acid, aminophthalic acid and even amino acids using 1 H DOSY spectrum. The superior performance of 18C6 and 18C6/K + complex as matrix depends on that they can interact with different components with varying binding energy as demonstrated by MMMF calculations and the DFT calculation. The methodology presented here is simple yet efficient. Moreover, the crown ether and crown ether/K + complex provide the dual mode discrimination for both amino and carboxylic substituted positional isomers.
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INTERNATIONAL JOURNAL OF THERMOPHYSICS
·
2021
·Vol. 42
·期 6
·1-24
·
IF 1.608
Liu Ping,Liu Zimin,Zhao Tianxiang,Liu Fei,Liao Quanlan
Densities and viscosities for the binary system of tetraethylene glycol (1) + water (2) at T = (298.15 to 323.15) K were measured as a function of composition under atmospheric pressure. The excess properties, including excess molar volumes ( \(V_{{\text{M}}}^{{\text{E}}}\) ), viscosity deviations (Δ η ), and the excess Gibbs free energy of activation for viscous flow (Δ G * E ) were calculated by using density and viscosity data, respectively. Excess properties indicated that there are hydrogen bonding interactions between tetraethylene glycol and water molecules, which are investigated in detail by FTIR and UV–Vis spectra.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2020
·
IF 2.369
Dandan Gao,Dongdong Li,Bin Hu,Wu Li
A temperature-dependent thermodynamic model was developed for representing the solid–aqueous equilibria in the quaternary NaCl + KCl + RbCl + H2O system based on the previous ones for binary and ternary systems. The solid–liquid equilibria in the quaternary system were first predicted by the developed model and then verified by conducting the experiments at T = 298.15 K by an isothermal equilibrium method with equilibration times of 5 and 160 days, respectively. The predicted univariant curve saturated with NaCl(cr) and (K,Rb)Cl(ss) in the system is in good agreement with our experimental data. Moreover, to verify the reliability of the model for the prediction of solid solution composition that coexisted with NaCl(cr), the XRD quantitative analysis technique based on the inverse Vegard approach is used. The experimentally determined solid solution compositions well support the results predicted by the model, indicating that the model can simultaneously predict the compositions of aqueous solution and solid solution that coexisted with a pure salt, i.e., NaCl(cr), in a system under an equilibrium state. Finally, phase diagrams of the quaternary NaCl + KCl + RbCl + H2O system at a temperature range of 273.15–373.15 K were predicted. These diagrams are useful for the future industrial applications.
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Nanoscale
·
2021
·Vol. 13
·期 9
·4911-4920
·
IF 7.79
Wenrui Wei,Yulong Zheng,Minghua Huang,Jing Shi,Lei Li,Zhicheng Shi,Shuai Liu,Huanlei Wang
Designing carbon anodes with rich heteroatoms and dilated graphitic interlayer spacing via a one-step synthesis process plays a vital role in accelerating the practical application of potassium ion batteries, but it is still a big challenge. Herein, P-doped S-rich mesoporous carbon (PSMC) is prepared by direct phosphate-assisted carbonization of carrageenan, and it exhibits excellent potassium storage capacity (449 mA h g−1 at 0.1 A g−1), superior rate performance (233 mA h g−1 at 2 A g−1) and long-term stability (97.3% capacity retention after 1000 cycles), due to the high sulfur doping (16.48 wt%) and the coexistence of ordered and disordered regions in the structure. Ex situ characterization, GITT and theoretical calculations reveal that the promotion of covalent sulfur can effectively increase the adsorption of K+ and enhance the K+ reaction kinetics. The proposed one-step synthesis strategy demonstrates the precise use of the composition in biomass, enabling large-scale production of high-performance anodes for K+ storage.
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PubMed
高影响因子
CHEMICAL ENGINEERING JOURNAL
·
2020
·
IF 10.652
Zhicheng Xu,Yuran Li,Junxiang Guo,Jin Xiong,Yuting Lin,Tingyu Zhu
In this work and for the first time, an alkali metal potassium (K) as a promoter was loaded on an activated carbon (AC) to be used for selective catalytic reduction of NO from industrial flue gas. The denitrification activity of K-modified AC samples was investigated and compared with those of acid- and Cu-modified AC samples. The three modifications can enhance the denitrification activity of AC samples. To investigate the enhanced mechanisms of denitrification and SO 2 resistance, various AC samples were characterized by SEM, EDX, XRF, ICP, XRD, N 2 physisorption, H 2 -TPR, XPS, in situ DRIFTS and TPD. For the acid modification, the content of phenolic hydroxyl increases and then promotes the adsorption of NH 3 . For the loading of Cu, the appearance of Cu 2+ /Cu + sites with high catalytic activity promotes NH 3 and NO adsorption and changes the reaction pathway. For the loading of K, the adsorption capacity for NO increases nearly 12 times higher than that on Raw-AC, of which 85.0% is chemical adsorption. Moreover, three kinds of active nitrate species additionally forms, including nitro compounds, monodentate nitrate and nitrous oxide, which promote the denitrification reaction path. AC-Cu has poor sulfur resistance due to the sulfation of Cu, while AC-K show good sulfur resistance due to the enhanced adsorption of NO. The catalytic dissociation activity of N 2 O on AC-K makes the formation and decomposition of N 2 O into a dynamic equilibrium. As a result, AC-K has a high N 2 selectivity , while AC-Cu has poor N 2 selectivity.
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