Optimization and mass transfer simulation of remazol brilliant blue R dye adsorption onto meranti wood based activated carbon

Remazol brilliant blue R dye (RBBR) brings toxicity to living organisms once it enters the environment. This study utilized response surface methodology (RSM) and Polymath software for optimization and mass transfer simulation purposes, respectively. RSM revealed that the optimum preparation conditions of meranti wood-based activated carbon (MWAC) were 441 W, 5.76 min, and 1.35 g/g for radiation power, radiation time, and KOH:char impregnation ratio (IR), respectively, which translated into 86.39 mg/g of RBBR uptakes and 31.94 % of MWAC’s yield. The simulation study predicted the mass transfer rate, r_m to be 112.20 to 1007.50 s^?1 and the adsorption rate, k₁ to be 3.96 to 4.34 h^?1. The developed model predicted the adsorption surface area, a_m to be 790.04 m²/g and this value is highly accurate as compared to the actual mesopores surface area of 825.58 m²/g. Mechanism analysis divulged that the interaction that occurred between RBBR molecules and MWAC’s surface were hydrogen bond (methylene and alkyne), dipole–dipole force (alkyl carbonate, terminal alkyne, and methoxy), and ion–dipole force (primary amine). The isotherm and kinetic studies found that the adsorption data obeyed the Freundlich model and pseudo-first-order (PFO) model the best, respectively. The Langmuir maximum adsorption capacity, Q_m was computed to be 327.33 mg/g. Thermodynamic parameters were calculated to be ?4.06 kJ mol^?1, 0.06 kJ mol^?1 K^?1, –22.69 kJ mol^?1, and 16.03 kJ mol^?1 for ΔH°, ΔS°, ΔG°, and E_a, respectively, which signified the adsorption process studied was exothermic, spontaneous and governed by physisorption.     

An evaluation of coal fly ash as an adsorbent for the removal of methylene blue from aqueous solutions: kinetic and thermodynamic studies

Abstract

In this study the effect of the dose and particle size of the adsorbent, initial dye concentration, initial pH, contact time and temperature were investigated for the removal of by means of fly ash (FA) methylene blue (MB) from an aqueous solution. The FA dose was found to be 2.0?g and the under 270 mesh sized particles were found to be effective particles for adsorption. The adsorption process reached its maximum value at 0.5?mg/L dye concentration and attained equilibrium within 10?minutes. The adsorption isotherm was found to follow the Langmuir model. The estimated adsorption free energy (ΔG^o), enthalpy change (ΔH^o), and entropy change (ΔS^o) for the adsorption process were ?37.77?kJ mol^?1, ?13.44?kJ mol^?1 and 122 J mol^?1 K^?1 respectively at 298 K. The maximum adsorption capacity is 0,12?mg g^?1 at 298 K and 0,07?mg g^?1 at 398 K. The adsorption process was exothermic, feasible and spontaneous. The positive value of ΔS^o shows the affinity of FA for MB while the low value of ΔG^o suggests a physical adsorption process.     

Remediation of Cd2+ in aqueous systems by alkali-modified (Ca) biochar and quantitative analysis of its mechanism

Co-pyrolysis of straw and Ca(OH)₂ is a feasible modification method to improve the adsorption capacity of biochar for Cd. However, few studies have quantitatively analyzed the contribution of different adsorption mechanisms of alkali-modified biochar. In this study, the alkali-modified (Ca) biochar were prepared by co-pyrolyzing lime (Ca(OH)₂) and soybean straw (SBB) or rape straw (RSB) at 450 °C. The adsorption mechanism was investigated by a series of experiments and was provided by quantitative analysis. The maximum adsorption capacities of Cd²⁺ by Ca-SBB and Ca-RSB were calculated to be 78.49 mg g^?1 and 49.96 mg g^?1, which were 1.56 and 1.48 times higher than SBB (50.40 mg g^?1) and RSB (33.79 mg g^?1), respectively. Compared with the original biochar (SBB, RSB), alkali-modified biochar (Ca-SBB and Ca-RSB) were found to have faster adsorption kinetics and lower desorption efficiencies. The mechanism study indicated that Ca(OH)₂ modification effectively enhanced the contribution of ion exchange and decreased the contribution of functional groups complexation. After Ca(OH)₂ modification, precipitation and ion exchange mechanisms dominated Cd^2 + absorption on Ca-SBB, accounting for 49.85% and 34.94% of the total adsorption, respectively. Similarily ion exchange and precipitation were the main adsorption mechanism on Ca-RSB, accounting however for 61.91% and 18.47% of total adsorption, respectively. These results suggested that alkali-modified biochar has great potential to adsorp cadmium in wastewater.     

A chelating resin containing S, N and O atoms: Synthesis and adsorption properties for Hg(II)

A novel chelating resin containing S, N and O atoms (PSME-EDA) was synthesized by using poly(2-hydroxyethylmercaptomethylstyrene) (PSME) and diethanolamine (EDA) as materials. Its structure was characterized by elemental analysis, Fourier transform-infrared spectra (FTIR), scanning electron microscopy (SEM) and X-ray diffraction (XRD). The adsorption of the resin for Hg²⁺ was investigated. The saturated adsorption capacity of PSME-EDA for Hg²⁺ could reach to about 1.1 mmol/g at 25 °C when the initial Hg²⁺ concentration was 0.02 mol/l. Some factors affecting the adsorption such as temperature, reaction time and ion concentration were also studied. The results showed that adsorption was controlled by liquid film diffusion. The increasing of temperature was beneficial to adsorption. The Langmuir model was better than the Freundlich model to describe the isothermal process. The values of ΔG, ΔH, and ΔS calculated at 25 °C were −7.99 kJ mol⁻¹, 22.5 kJ mol⁻¹ and 34.4 J mol⁻¹ K⁻¹, respectively. The adsorption mechanism of PSME-EDA resin for Hg(II) was confirmed by X-ray photoelectron spectroscopy (XPS).     

Removal of cibacron blue 3G-A (CB) dye from aqueous solution using chemo-physically activated biochar from oil palm empty fruit bunch fiber

A novel biodegradable adsorbent called pyrolysed empty fruit bunch fibres (PEF) was prepared by chemo-physical activation of empty fruit bunch fibres (EFB) biochar for removal of cibacron blue 3G-A (CB) dye from aqueous solution. PEF was characterized using FTIR, SEM-EDX, XRD and BET techniques. The N₂ adsorption-desorption isotherms indicated PEF’s surface area to be 362.84 m²g⁻¹ and XRD attributed amorphous nature to PEF. After adsorption process, PEF has smoother surface morphology, increase in carbon by weight and shift in functional groups. The established adsorption optimum conditions were pH 10, 45 min contact time and 0.10 g/100 mL adsorbent dosage with 99.05% CB dye removal capacity at 343 K and initial dye concentration 100 mg/L. Desorption ratio >90% after seventh cycle of adsorption-desorption experiments confirmed high reusability (regeneration) of PEF. Pseudo second order kinetic and Freundlich were better fitted with kinetic and isotherm model respectively, while mechanism of adsorption was controlled by film diffusion (external mass transfer). Thermodynamic studied revealed ΔG, ΔS and ΔH to be −3.12 MJ/mol K, 9.11 kJ/mol K, 6.83 kJ/mol respectively at 343 K. The negative value of ΔG, positive values of ΔS and ΔH indicated spontaneity, feasibility and endothermic nature of CB dye adsorption from aqueous solution onto PEF.     

Preparation and characterization of novel organic chelating resin and its application in recovery of Zn(II) from aqueous solutions

An organic polymeric resin was synthesized by anchoring p ‐aminobenzoic acid onto macroporous chloromethylated polystyrene beads, and was used for Zn(II) removal from aqueous solutions. The resin exhibited an initially rapid adsorption property for Zn(II) with equilibrium time of 10 h and the maximum adsorption capability approached 184.5 mg g⁻¹. Optimum pH was 4.5. The mechanism of adsorption was investigated using kinetic, isotherm and thermodynamic models. The adsorption kinetic data were described well by a pseudo second‐order model with R ² of 0.997. There was a negative ΔG (−17.98 kJ mol⁻¹) and positive ΔH (13.58 kJ mol⁻¹). HCl solution (1.0 mol l⁻¹) could achieve an elution rate of 100%. The experimental data were well fitted by the Thomas model with R ² of 0.9826. Copyright © 2016 John Wiley & Sons, Ltd.     

A variable temperature 1H NMR and DFT study of procyanidin B2 conformational interchange

Two procyanidin B2 conformers were identified in a relative abundance ratio of approximately 3:1 at 298 K by ¹H NMR experiments in acetonitrile. The conformational interchange reactions between these two conformers are 1st order in both reactions, with ?G^? for forward and reverse of 57.12?±?5.62 and 54.56?±?5.48 kJ mol^?1, respectively. The experimentally obtained standard thermodynamic energies for this reaction are ΔH⁰_rxn (3.67?±?0.22 kJ mol^?1), ΔS⁰_rxn (4.05?±?1.57 kJ mol^?1 K^?1), and ΔH⁰_rxn (2.96?±?0.33 kJ.mol^?1). Conformational search results at the DFT (PBE, PBE-D2, and B3LYP with 6-311++g**) level of theory yielded four novel conformations, named fully compact (FC), partially compact (PC), partially extended (PE), and fully extended (FE). Although the FC conformer is electronically the most stable of the four as a result of extensive intramolecular non-covalent interactions, the PC and FE conformers are thermodynamically favored in a 5:1 ratio (B3LYP), with the FC and PE conformers present in negligible amounts at equilibrium. The DFT computed standard reaction energies using the B3LYP functional for the PC_major to FE_minor conformational interchange reaction compare exceptionally well with experimental data at 298 K: ?G⁰_rxn (3.86 kJ mol^?1), ΔH⁰_rxn (5.34 kJ mol^?1), and ?S⁰_rxn (4.97 kJ mol^?1 K^?1). It was found that inclusion of solvation energies is crucial to obtain accurate thermodynamic energies. The secondary equilibria found in chromatographic separations are predicted to be highly dependent on solvent polarity and temperature. Similar conformational diversity and hierarchies should exist for all non-rigid procyanidin oligomers and the unique chromatographic behavior of these compounds may be a result of conformational interchange.

     

Al-centered functionalized inorganic–organic hybrid sorbent containing N and S donor atoms for effective removal of cadmium

A new aluminium-incorporated layered inorganic–organic hybrid material (Al-GPTS-TU) has been successfully synthesized by using sol–gel based precursor under mild temperature condition and silylaing agent (GPTS-TU) derived from the reaction of 3-glycidoxypropyltrimethoxysilane (GPTS) and thiourea (TU). The hybrid material was characterized by using various instrumentation techniques and the result confirmed the attachment of organic functionality to the inorganic silicon network. The inter-lamellar distance for the hybrid material was found to be 41.33 Å. The synthesized hybrid was used for the removal of cadmium from dilute aqueous solution with variation of solution parameters. Thermodynamic parameters ΔH and ΔS, evaluated for the adsorption of cadmium from water solution, were found to be 73.68 kJ mol^?1 and 282.9 J mol^?1 K^?1, respectively, indicating adsorption process to be endothermic in nature. The negative value of ΔG indicated the feasibility and spontaneity of ongoing adsorption process. The hybrid material containing multiple coordination sites such as S and N in the attached organic functionality can find potential applications for the removal of various metal toxicants from water bodies to prevent the eco-system.     

A robust computational investigation on C60 fullerene nanostructure as a novel sensor to detect SCN−

This study explored on the adsorption properties and electronic structure of SCN^? via density functional theory analysis on the exterior surfaces of C₆₀ and CNTs using B3LYP functional and 6-31G** standard basis set. Then adsorption of SCN^? through nitrogen atom on the C₆₀ fullerene is electrostatic (?48.02 kJ mol^?1) in comparison with the C₅₉Al fullerene that shows covalently attached to fullerene surface (?389.10 kJ mol^?1). Our calculations demonstrate that the SCN^? adsorption on the pristine and Al-doped single-walled CNTs are ?173.13 and ?334.43 kJ mol^?1, indicating that the SCN^? can be chemically bonded on the surface of Al-doped CNTs. Moreover, the adsorption of SCN^? on the C₆₀ surface is weaker in comparison with C₅₉B, C₅₉Al, and C₅₉Ga systems but its electronic sensitivity improved in comparison with those of C₅₉B, C₅₉Al, and C₅₉Ga fullerenes. The evaluation of adsorption energy, energy gap, and dipole moment demonstrates that the pure fullerene can be exploited in the design practice as an SCN^? sensor and C₅₉Al can be used for SCN^? removal applications.     

Removal of uranium(VI) from aqueous solutions using nanoporous ZnO prepared with microwave-assisted combustion synthesis

The adsorption of the uranyl ions from aqueous solutions on the nanoporous ZnO powders has been investigated under different experimental conditions. The adsorption of uranyl on nanoporous ZnO powders were examined as a function of the contact times, pH of the solution, concentration of uranium(VI) and temperature. The ability of this material to remove U(VI) from aqueous solution was followed by a series of Langmuir and Freunlinch adsorption isotherms. The adsorption percent and distribution coefficient for nanoporous ZnO powders were 98.65 % ± 1.05 and 7,304 mL g^?1, respectively. The optimum conditions were found as at pH 5.0, contact time 1 h, at 1/5 Zn²⁺/urea ratio, 50 ppm U(VI) concentration and 303 K. The monomolecular adsorption capacity of nanoporous ZnO powders for U(VI) was found to be 1,111 mg g^?1 at 303 K. Using the thermodynamic equilibrium constants obtained at different temperatures, various thermodynamic parameters, such as ΔG°, ΔH° and ΔS°, have been calculated. Thermodynamic parameters (ΔH° = 28.1 kJ mol ^?1, ΔS° = 160.30 J mol^?1 K^?1, ΔG° = ?48.54 kJ mol^?1) showed the endothermic and spontaneous of the process. The results suggested that nanoporous ZnO powders was suitable as sorbent material for recovery and adsorption of U(VI) ions from aqueous solutions.     

Calorimetric determination of enthalpy changes for the proton ionization of glycine, N,N-bis(2-hyroxyethyl)glycine (“bicine”) and N-tris(hydroxymethyl)methylglycine (“tricine”) in water-methanol mixtures

Enthalpies for the two proton ionizations of glycine, N,N-bis(2-hyroxyethyl)glycine (“bicine”) and N-tris(hydroxymethyl)methylglycine (“tricine”) were obtained in water-methanol mixtures with methanol mole fraction (X_m) from 0 to 0.360. With increasing methanol the ionization enthalpy for the first proton (ΔH₁) of glycine increased from 4.4 to 9.4 kJ mol⁻¹ with a minimum of 4.1 kJ mol⁻¹ at X_m = 0.059. The ionization enthalpy of the second proton (ΔH₂) for glycine decreased from 46.3 to 38.1 kJ mol⁻¹. ΔH₁ of bicine increased from 3.5 to 7.6 kJ mol⁻¹ at X_m = 0.273 before dropping to 4.1 kJ mol⁻¹ at X_m = 0.360. ΔH₂ of bicine increased from 24.9 to 29.4 kJ mol⁻¹. For tricine, ΔH₁ increased from 6.7 to 9.8 kJ mol⁻¹ at X_m = 0.194 then dropped to 7.4 kJ mol⁻¹ at X_m = 0.360. ΔH₂ for tricine first dropped from 30.8 to 28.5 kJ mol⁻¹ at X_m = 0.059 before increasing to 33.3 kJ mol⁻¹ at X_m = 0.273. The solvent composition was selected so as to include the region of maximum structure enhancement of water by methanol. The results were interpreted in terms of solvent-solvent and solvent-solute interactions.     

Heat-capacity measurements and thermodynamic functions of crystalline adenine; revised thermodynamic properties of aqueous adenine

The standard molar heat capacity C^°_p,m of adenine(cr) has been measured using adiabatic calorimetry over the range 6<(T/K)<310 and the results used to derive thermodynamic functions for adenine(cr) at smoothed temperatures. At T=298.15 K, C^°_p,m=(142.67±0.29) J · K⁻¹ · mol⁻¹ and the third law entropy S^°_m=(145.62±0.29) J · K⁻¹ · mol⁻¹. The standard molar Gibbs free energy of formation Δ_fG^°_m at T=298.15 K for crystalline adenine was calculated, using the standard molar enthalpy of formation for the compound and entropies of the elements from the literature, and found to be Δ_fG^°_m=(301.4±1.0) kJ · mol⁻¹. The results were combined with solution calorimetry and solubility measurements from the literature to yield revised values for the standard molar thermodynamic properties of aqueous adenine at T=298.15 K: Δ_fG^°_m=(313.4±1.0) kJ · mol⁻¹, Δ_fH^°_m=(129.5±1.4) kJ · mol⁻¹, and S_m^°=(217.68±0.44) J · K⁻¹ · mol⁻¹.     

Adsorption properties of BEA zeolites and their aluminum phosphate extrudates for purification of isomaltose

The disaccharide isomaltose is produced via an enzymatic reaction and is adsorbed to BEA zeolite. This reaction integrated adsorption can be achieved as fluidized bed as well as fixed bed. We investigated isotherms, adsorption enthalpies and sorption kinetics of BEA zeolite and extrudates with a novel aluminum phosphate sintermatrix. These extrudates contain 50% (w/w) of BEA 150 zeolites (Si/Al = 75) as primary crystals. BET-surface for extrudates is 245 m²⋅g⁻¹ and 487 m²⋅g⁻¹ for zeolite. Extrudates show a monomodal macropore structure with a maximum at 90 nm. All isotherms show a type I shape. For lower equilibrium concentrations, which occur during the enzymatic reaction, Henry’s law is applied and compared to a Langmuir model. Adsorption equilibrium constant K _i,L calculated from Langmuir for extrudates at 4 °C is 64.7 mL⋅g⁻¹ and more than twice as high as obtained from Henry’s law with K _i is 26.8 mL⋅g⁻¹. Adsorption on extrudates at 4 °C is much stronger than on zeolite crystals where the Henry coefficient K _i is 17.1 mL⋅g⁻¹. Adsorption enthalpy Δh _Ad calculated from van’t Hoff plot with the Henry equation is −44.3 kJ⋅mol⁻¹ for extrudates and −29.6 kJ⋅mol⁻¹ for zeolite crystals. Finally, the kinetics for ad- and desorption were calculated from the initial slope. The diffusion rate for ad- and desorption on extrudates were in the same range while adsorption on zeolites is three orders of magnitudes faster than desorption.     

Cellulose from Tamarix aphylla’s stem via acetocell for cadmium adsorption

This study emphasized the efficiency of unconventional delignification treatment “Acetocell” as a basic pretreatment to isolate cellulose fiber from Tamarix aphylla’s stem. Chemical proprieties of obtained cellulose were determined and its efficiency for cadmium ions adsorption was evaluated subsequently. Fourier transform infrared spectroscopy (FTIR), X-ray diffraction analysis, thermogravimetric analysis (TGA), Scanning Electron Microscopy (SEM), fluorescence microscope and Morfi were used to analyze the thermochemical and morphological characteristics of the fibers before and after treatment. Cellulose was used as a biosorbent to remove cadmium ions from polluted water. The effects of many parameters on the efficiency removal of cadmium were investigated; the amount of cellulose, the contact time, pH and the initial concentration of cadmium ions. The optimum conditions were 45 mg of adsorbent, 45 mg L^?1, 1200 min and pH 8 which provide best adsorption capacity equal to 44.21 mg g^?1. The energy value E = 6.65 kJ mol^?l which confirm the physical interaction between cellulose-cadmium ions.Then Langmuir, Freundlich, Temkin and Dubinin-Radushkevich models were followed for modeling adsorption. Langmuir isotherm and the pseudo-second order model seems the most suitable which describe better the adsorption of cadmium ions with best R² values which equal to 0.9937 and 0.9979, respectively.     

Evaluation of CO2 adsorption capacity of solid sorbents

The CO₂ adsorption capacity of the low-cost solid sorbents of waste tire char (TC) and chicken waste char (CW) was compared with commercial active carbon (AC) and 5 ? zeolite (ZA) using thermogravimetric analysis (TG), pressurized TG, and differential scanning calorimetry (DSC). The sorbents were degassed in a TG up to 150 °C to release all gases on the surface of the sample, then cooled down to the designed temperature for adsorption. TG results indicated that the CO₂ adsorption capacity of TC was higher than that of CW, but lower than those of AC and ZA. The maximum adsorption rate of TC at 50 °C was 0.61% min⁻¹, lower than that of AC, but higher than that of CW, 0.44% min⁻¹. The maximum adsorption rate of ZA at 50 °C was 3.1% min⁻¹. When the pressure was over 4 bar, the adsorption rate of ZA was lower than that of TC and AC. At 30 bar, the total CO₂ uptake of TC was 20 wt%, higher than that of CW and ZA but lower than that of AC. The temperature, nitrogen concentration, and water content also influenced the CO₂ adsorption capacity of sorbents to some extent. DSC results showed that adsorption was an exothermic process. The heat of CO₂ adsorption per mole of CO₂ of TC at 50 °C was 24 kJ mol⁻¹ while the ZA had the largest heat of adsorption at 38 kJ mol⁻¹. Comparing the characteristics of TC and CW, TC may be a promising sorbent for removal of CO₂.     

Steric and electronic contributions to barriers of internal rotation in 1,8-dibenzoylnaphthalenes

Restricted rotation about the naphthalenylcarbonyl bonds in the title compounds resulted in mixtures of cis and trans rotamers, the equilibrium and the rotational barriers depending on the substituents. For 2,7-dimethyl-1,8-di-(p-toluoyl)-naphthalene (1) ΔH° = 3.66 ± 0.14 kJ mol^?1, ΔS° = 1.67 ± 0.63 J mol^?1 K^?1, ΔH^≠_ct = 55.5 ± 1.3 kJ mol^?1, ΔH^≠_ct = 51.9 ± 1.3 kJ mol^?1, ΔS^≠_ct = ?41.3±4.1 J mol^?1 K^?1 and ΔS^≠_ct = ?42.9±4.1 J mol^?1 K^?1. The rotation about the phenylcarbonyl bond requires ΔH^≠ = ?56.9±4.4 kJ mol^?1 and ΔS^≠ = ?20.5±15.3 J mol^?1 K^?1 for the cis rotamer, and ΔH^≠ = 43.5Δ0.4 kJ mol^?1 and ΔS^≠ =± ?22.4Δ1.3 J mol^?1 K^?1 for the trans rotamer. The role of electronic factors is likely to be virtually the same for both these rotamers but steric interaction between the two phenyl rings occurs in the cis rotamer only. Hence, the difference of the activation enthalpies obtained for the cis and trans rotamers, ΔΔH^?1 = 13.4 kJ mol^?1, provides a basis for the estimation of the role of steric factors in this rotation. For the tetracarboxylic acid 2 and its tetramethyl ester 3 the equilibrium is even more shifted towards the trans form because of enhanced steric and electrostatic interactions between the substituents in the cis form. The barriers for the rotation around the phenylcarbonyl bond and the cis-trans isomerization are lowered; an explanation for this result is presented.     

Optimizing pyrolysis temperature of contaminated rice straw biochar: Heavy metal(loid) deportment,properties evolution,and Pb adsorption/immobilization

Pyrolysis of rice straw (RS), a popular method for producing biochar, effectively treats heavy metal(loid)-contaminated RS. Here, we carried out this process at different temperatures and investigated the deportment of heavy metal(loid)s and the property evolution of biochars. Also, the optimal pyrolysis temperature for Pb adsorption and immobilization was studied. We observed that increasing the temperature could volatilize the heavy metal(loid)s. Cd was the most volatile metal therein, followed by As, while Ni, Cu, and Pb were relatively refractory. More than 75% of the remaining heavy metal(loid)s were non-exchangeable fractions at 700 °C, significantly reducing the environmental risk during subsequent application. Meanwhile, higher pyrolysis temperature resulted in higher pH values, higher surface areas, and stronger Pb adsorption capacity of RS biochars. The maximum adsorption capacity (Q_m) of biochars was in the order of BC300 (77.2 mg·g^?1) < BC500 (137.2 mg·g^?1) < BC700 (222.6 mg·g^?1). Besides, high-temperature biochar could significantly reduce the vertical Pb migration. And BC700 increased the fraction of residual Pb from 39.7% to 44.0% in the soil under the acid rain leaching condition. Therefore, we propose that the heavy metal(loid)-contaminated RS biochar produced at 700 °C might be more suitable for the remediation of soil heavily polluted in the Pb-smelting area.     

Synthesis and characterization of nanoparticles of α-Bi2Mo3O12 prepared by co-precipitation method: Langmuir adsorption parameters and photocatalytic properties with rhodamine B

Nanoparticles of α-Bi₂Mo₃O₁₂ were prepared by co-precipitation method at calcination temperatures of 250, 300, 400 and 480 °C. The characterization of α-Bi₂Mo₃O₁₂ synthesized at different temperatures was carried out by X-ray diffraction (XRD), thermal analysis (TGA/DTA), transmission electron microscopy (TEM), and diffuse reflectance spectroscopy (DRS). Adsorption parameters and photocatalytical activity under visible light irradiation of α-Bi₂Mo₃O₁₂ were evaluated using the rhodamine B (rhB) dye as model. The adsorption constant (K) and maximum amount of dye adsorbed (q_max) on the surface of the samples synthesized were evaluated following the Langmuir isotherm. The sample calcinated at 250 °C showed the maximum adsorption percentage of dye, which ranged between 20 and 46% for initial concentrations of rhB from 5 to 15 mg L^?1, with a K = 6.96 × 10⁵ L mol^?1 and q_max = 2.73 mg g^?1. All samples were able to induce the oxidative photodegradation of rhB, however, the bleaching of dye solution was reached more quickly for the sample calcinated at 250 °C.     

Thermal behavior of 3,4,5-triamino-1,2,4-triazole dinitramide

The thermal decomposition behavior of 3,4,5-triamino-1,2,4-triazole dinitramide was measured using a C-500 type Calvet microcalorimeter at four different temperatures under atmospheric pressure. The apparent activation energy and pre-exponential factor of the exothermic decomposition reaction are 165.57 kJ mol⁻¹ and 10^18.04 s⁻¹, respectively. The critical temperature of thermal explosion is 431.71 K. The entropy of activation (ΔS ^≠), enthalpy of activation (ΔH ^≠), and free energy of activation (ΔG ^≠) are 97.19 J mol⁻¹ K⁻¹, 161.90 kJ mol⁻¹, and 118.98 kJ mol⁻¹, respectively. The self-accelerating decomposition temperature (T _SADT) is 422.28 K. The specific heat capacity of 3,4,5-triamino-1,2,4-triazole dinitramide was determined with a micro-DSC method and a theoretical calculation method. Specific heat capacity (J g⁻¹ K⁻¹) equation is C _p = 0.252 + 3.131 × 10⁻³  T (283.1 K < T < 353.2 K). The molar heat capacity of 3,4,5-triamino-1,2,4-triazole dinitramide is 264.52 J mol⁻¹ K⁻¹ at 298.15 K. The adiabatic time-to-explosion of 3,4,5-triamino-1,2,4-triazole dinitramide is calculated to be a certain value between 123.36 and 128.56 s.