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Understanding the rate-limiting step adsorption kinetics onto biomaterials for mechanism adsorption control Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2024-01-10 Sahmoune Mohamed Nasser, Moussa Abbas, Mohamed Trari
Biomaterials are a class of porous materials that have been widely exploited over the past two decades. However, the implications of controlling adsorption by rate-limiting steps are still not adequately established. Identifying the rate-limiting step is a promising approach for the design of adsorption systems. In this review, we study in detail the rate-limiting step of the adsorption of dyes in
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Melting aspects in flow of second grade nanomaterial with homogeneous–heterogeneous reactions and irreversibility phenomenon: A residual error analysis Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2022-04-13 Faris Alzahrani, Muhammad Ijaz Khan
Here, we scrutinize the entropy analysis in magnetohydrodynamic flow of second-grade nanomaterials with melting effect subject to stretchable bended surface. Heat attribution is modeled through fir...
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Two coordination polymers: Crystal structures, prevention and nursing values on postoperative infection Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2022-04-11 Meng Ding, Fan Yang, Qingquan Lv, Qiongfang Liu
In this current work, two fresh transition metal coordination polymers (CPs) have been created with the reaction between terphenyl-3,3″,5,5″-tetracarboxylic acid (H4L), the symmetrical rigid carbox...
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A new mixed-ligand Mn(II) coordination polymer: Protective and nursing values on renal calculus via reducing the Ca2+ concentration in urine Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2022-04-10 Yan Yang, Sheng-Mei Zhang, Yi-Qian Zhang, Liang Chen, Tao Xiong
In the present study, via using the mixed-ligand synthesis approach, a new Mn(II)-containing coordination polymer (CP) with the chemical formula of {[Mn3(timb)2(SO3–IPA)2(H2O)2]·8H2O}n (1) has been...
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Effect of nano bentonite on direct yellow 50 dye removal; Adsorption isotherm, kinetic analysis, and thermodynamic behavior Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2022-04-07 Ahmed S. Mahmoud
Developing countries suffering from the toxicity of different industrial effluents especially dyes. This study successfully prepared and characterized nano-bentonite for anionic dye removal (DY 50)...
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A mechanistic study of 1,3,5-trisubstituted-1,2,3-triazoles by Ab initio method Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2022-02-28 Jinsong Gu, Xiuhui Lu
The mechanism of synthesis of 1,3,5-trisubstituted-1,2,4-triazoles from 3-thiopheneacetic acetic acid, 4-pyridine formamidine, and tri-fluoro ethyl hydrazine has been first investigated with B3LYP/...
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Computational analysis of induced magnetohydrodynamic non-Newtonian nanofluid flow over nonlinear stretching sheet Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2022-01-26 Muhammad Imran Anwar, Hina Firdous, A.Al Zubaidi, Nadeem Abbas, Sohail Nadeem
In the current article, induced magnetic field applied on second-grade fluid flow under variable thermal conductivity by an exponentially stretching sheet is taken into account for current analysis...
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A new Bi(III)-based coordination complex: Treatment and nursing application values on pediatric pneumonia Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2021-11-14 Jianli Lu, Hong Han, Bo Li, Yanjun Han
In the current work, through applying the mixed-ligand generation method, [Bi4Cl8(PDC)2 (2,2′-bpy)4]·2MeCN (1), a fresh bismuth (III)-organic compound synthesized with the solvothermal reactions be...
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Understanding the reaction mechanism of the regioselective piperidinolysis of aryl 1-(2,4-dinitronaphthyl) ethers in DMSO: Kinetic and DFT studies Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2021-07-19 Yasmen M Moghazy, Nagwa MM Hamada, Magda F Fathalla, Yasser R Elmarassi, Ezzat A Hamed, Mohamed A El-Atawy
Reactions of aryl 1-(2,4-dinitronaphthyl) ethers with piperidine in dimethyl sulfoxide at 25oC resulted in substitution of the aryloxy group at the ipso carbon atom. The reaction was measured spect...
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A density functional theory study on the mechanism of the allylpalladium-catalyzed dehydrogenation of aldehydes and cyclic ketones Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2021-06-17 Anan Haj Ichia Arisha
The results of density functional theory calculations at the APFD/SDD level are detailed herein in order to study the main steps in the α,β-dehydrogenation of aldehydes and cyclic ketones in the pr...
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Co-combustion performance analysis of a Fujian anthracite with Cunninghamia lanceolate and Mycorrhizal plants Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2021-05-17 Zheng Zou, Yangui Chen, Jieqing Zheng, Xiaodong Zhang, Hongzhou He
The co-combustion characteristics of Fujian anthracite with two biomasses (i.e. Cunninghamia lanceolata) and Mycorrhizal plants in different proportions were investigated using thermogravimetric an...
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Effects of pyrolysis parameters on the distribution of pyrolysis products of Miscanthus Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2021-05-12 Zhangmao Hu, Tong Zhou, Hong Tian, Leihua Feng, Can Yao, Yanshan Yin, Donglin Chen
This work presents a comprehensive study on the effects of pyrolysis parameters (pyrolysis temperature, residence time, and heating rate) on the distribution of pyrolysis products of Miscanthus. Py-GC/MS (Pyrolysis-gas chromatography/mass) was conducted to identify building blocks of value-added chemical from Miscanthus. The results showed that the main pyrolysis products of Miscanthus were ketone
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Three-component reaction involving isoquinoline and dimethyl acethylenedicarboxylate in the presence of indole: Theoretical and experimental investigations of the reaction mechanism Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2021-01-19 Mohammad Zakarianezhad, Sayyed Mostafa Habibi-Khorassani, Batoul Makiabadi, Elham Zeydabadi
The reaction kinetics among isoquinoline, dimethyl acetylenedicarboxylate, and indole (as NH-acid) were investigated using ultraviolet (UV) spectrophotometry. The reaction rate equation was obtained, the dependence of the reaction rate on different reactants was determined, and the overall rate constant (kov) was calculated. By studying the effects of solvent, temperature, and concentration on the
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Application of the global search algorithm to analyze the kinetic mechanism of the thermal decomposition of flexible polyurethane foam Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2021-01-11 Yangui Chen, Hongzhou He, Zhongqing Liu
Accurate thermal decomposition mechanism and kinetic parameters are helpful to analyze the combustion process of flexible polyurethane foam. The thermal decomposition process of flexible polyurethane foam products (amine derivatives) was ignored in the past. Three thermal decomposition mechanisms of flexible polyurethane foam were proposed according to the thermogravimetry experiment of flexible polyurethane
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Theoretical study on the reaction between silacyclopropenylidene and three-membered heterocyclic compounds (azirane and oxirane): An alternative approach to the formation of heterocyclic silylene Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2020-01-01 Xiaojun Tan, Mengyao Wu, Yilin Wang, Guizhi Shi, Jinsong Gu
The reaction mechanism between silacyclopropenylidene and three-membered heterocyclic compounds (azirane and oxirane) has been systematically investigated at the B3LYP/6-311+G* level of theory in order to better understand the reactivity of unsaturated cyclic silylene. Geometry optimizations and vibrational analyses have been conducted for the stationary points on the potential energy surface of the
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A highly efficient and stable Ni/SBA-15 catalyst for hydrogen production by ethanol steam reforming Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2020-01-01 Xia An, Jia Ren, Weitao Hu, Xu Wu, Xianmei Xie
The production of hydrogen by steam reforming of ethanol was carried out on SBA-15-supported nano NiO catalyst synthesized by the equivalent-volume impregnation method with two different Ni sources (nickel nitrate and nickel sulfamate). The catalyst was characterized by N2 adsorption–desorption, X-ray diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy to examine the
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Methane–propane hydrate formation and memory effect study with a reaction kinetics model Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2020-01-01 Wei Ke, Guang-Jin Chen, Daoyi Chen
Although natural gas hydrates and hydrate exploration have been extensively studied for decades, the reaction kinetics and nucleation mechanism of hydrate formation is not fully understood. In its early stage, gas hydrate formation can be assumed to be an autocatalytic kinetic reaction with nucleation and initial growth. In this work, a reaction kinetics model has been established to form structure
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Theoretical studies on the kinetics of the hydrogen-abstraction reactions from 1,3,5-trioxane and 1,4-dioxane by OH radicals Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2020-01-01 Vahid Saheb, Aidin Bahadori
Theoretical investigations have been performed on the kinetics of bimolecular hydrogen-abstraction reactions of 1,3,5-trioxane and 1,4-dioxane cyclic ethers with OH radicals. Hydrogen abstraction from both axial and equatorial positions of 1,3,5-trioxane and 1,4-dioxane was considered. Optimization of the structures, and the calculation of energies, vibrational frequencies and moments of inertia for
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A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2020-01-01 Parvaneh Pakravan, Seyyed Amir Siadati
We have examined here the possibility of functionalization of the B12N12 cluster by methyl azide by means of a [2 + 3] cycloaddition reaction in analogy with the spontaneous functionalization of C20 fullerene using the same reaction. To achieve more reliable data, all possible interactions at different positions and orientations were considered by reaction channel study and potential energy surface
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Prediction of esterification rate constants for secondary alkan-2-ols based on one- and two-parameter Taft equations Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2020-01-01 Ján Vojtko, Jaroslav Durdiak, Zuzana Lukáčová-Chomisteková, Peter Tomčík
Equilibrium constants and reaction rate constants for the esterification of secondary alkan-2-ols with acetic acid were measured at 60°C in 1,4-dioxane. Taft coefficients, as single parameter (without inductive effects), and two-parameter correlation (including inductive and steric effects), of the measurements were used for the prediction of esterification rate constants for secondary alkan-2-ols
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Magnetically separable Fe3O4-supported Ru–Ni bimetallic catalysts for diformyltricyclodecanes hydrogenation to value-added fine chemicals Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2020-01-01 Hongyi Li, Yubo Ma
A series of magnetically separable catalysts based on Ru–Ni bimetallic compounds supported on Fe3O4 nanoparticles was prepared by the co-precipitation method. These catalysts were evaluated for diformyltricyclodecanes hydrogenation reactions, achieving 97% tricyclodecanedimethylol selectivity at 98% diformyltricyclodecanes conversion under mild conditions. The catalyst could be easily recovered by
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Influence of sulfating method on La–Ni–S2O82–/ZrO2–Al2O3 solid superacid catalyst for n-pentane isomerization Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2020-01-01 Haiqiang Zhao, Hua Song, Lele Zhao, Feng Li
La–Ni–S2O82–/ZrO2–Al2O3 catalysts were successfully prepared by two different methods of sulfate impregnation, and the physico-chemical properties of the catalysts were characterized by X-ray diffraction, Brunauer–Emmett–Teller analysis, Fourier transform infrared spectroscopy, pyridine adsorption–infrared spectroscopy, and X-ray photoelectron spectroscopy techniques. Catalytic activities were evaluated
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Study on the preparation of amine-modified silicate MCM-41 adsorbent and its H2S removal performance Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-12-29 Jiaojing Zhang, Hua Song, Yanguang Chen, Tianzhen Hao, Feng Li, Dandan Yuan, Xueqin Wang, Liang Zhao, Jinsen Gao
A series of APTMS ((3-aminopropyl)trimethoxysilane)-modified silicate MCM-41 adsorbents (x-APTMS/MCM-41, x is the volume of APTMS per 1 g of silicate MCM-41) with different APTMS contents was prepared, and the effects of APTMS content on the desulfurization performance of the APTMS/MCM-41 adsorbents were studied in a fixed adsorption bed using H2S and N2 mixture as a model gas. The as-prepared adsorbents
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Mechanism of reaction of silica and carbon for producing silicon carbide Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-12-04 Bahador Abolpour, Rahim Shamsoddini
The reaction kinetics of carbon reduction of silica were investigated using thermodynamic concepts and by fitting to relevant models the experimental data obtained for this reduction using a thermogravimetric unit in the temperature range of 1566 to 1933 K. The results show that the only way to produce SiC in this reduction is the reaction of Si, SiO, or SiO2 at the surface or by diffusion of SiO inside
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Preparation, characterization and catalytic performance of Pt supported on porous carbonaceous materials in the oxidation of toluene as a volatile organic compound Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-11-29 Niloofar Atashi, Mohammad Hasan Peyrovi, Nastaran Parsafard
Platinum-carbonaceous catalysts were prepared by the wet impregnation method and tested for catalytic oxidation of toluene as a volatile organic compound. The textural properties of the constructed catalysts were considered by X-ray diffraction, X-ray fluorescence, inductively coupled plasma – optical emission spectroscopy, Fourier transform infrared, scanning electron microscope and N2 adsorption–desorption
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Kinetic studies of isothermal decomposition of (NH4)4UO2(CO3)3 to uranium oxide Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-11-29 Korichi Smain, Aoudia Nacera, Benelmaddjat Hanane, Kaci Smina, Ousmaal Nafissa
The ammonium uranyl carbonate, (NH4)4UO2(CO3)3, is an important material used in UO2 and U3O8 ceramics production for the nuclear fuel fabrication. Thermal study and kinetic analysis of ammonium uranyl carbonate conversion under isothermal conditions has been studied in air atmosphere to obtain the tri-uranium octoxide (U3O8), using muffle furnace equipment, UV–visible spectrophotometer, gas adsorption
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Oxidation reaction mechanism and kinetics between OH radicals and alkyl-substituted aliphatic thiols: H-abstraction pathways Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-11-27 Arezoo Tahan, Abolfazl Shiroudi
Kinetic rate constants for the oxidation reaction of the hydroxyl radical with CH3SH, C2H5SH, n-C3H7SH, and iso-C3H7SH under inert (Ar) conditions over the temperature range 252–430 K have been studied theoretically using density functional theory along with various exchange–correlation functionals as well as the benchmark CBS-QB3 quantum chemical approach. Bimolecular rate constants were estimated
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An electron localization function analysis of the molecular mechanism and the C–O bond formation in the [3+2] cycloaddition reaction involving zwitterionic type between a nitrone and an electron deficient ethyne Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-10-14 Abdelilah Benallou, Habib El Alaoui El Abdallaoui, Hocine Garmes
The mechanistic nature of a [3+2] cycloaddition reaction involving zwitterionic species has been investigated, and the changes of electron density related to the O–C and C–C bond formation along the intrinsic reaction coordinate have been characterized. This polar [3+2] cycloaddition reaction, which takes place through a non-concerted two-stage one-step mechanism, proceeds with a moderate Gibbs free
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Heterogeneous catalysts in the aldol condensation of heptanal with cyclopentanone Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-10-10 Eva Vrbková, Tereza Kovářová, Eliška Vyskočilová, Libor Červený
A large number of heterogeneous catalysts were tested in the aldol condensation of heptanal with cyclopentanone. There are many possible products from this aldol condensation, among which the most desired is 2-heptylidenecyclopentanone. As heterogeneous catalysts, the following were tested: caesium modified zeolites, functionalized MCM-41, and single (MgO, CaO, ZnO) and double (Mo–Si, Mg–Al, Zn–Al)
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Ni2P/Al2O3 hydrodesulfurization catalysts prepared from hypophosphite under a nitrogen atmosphere Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-10-03 Yunwu Yu, Lianjie Liang, Yunxue Liu, Changwei Xu, Qing Wang, Wanyang Niu, Changwei Liu
A novel method for preparing Ni2P/Al2O3(L) catalysts in an N2 atmosphere by decomposition of hypophosphites was proposed, and Ni2P/Al2O3(T) catalyst was synthesized by the temperature programmed reduction method in a H2 atmosphere for comparison. These prepared catalysts were washed with deionized water to remove impurities. The X-ray diffraction, N2-adsorption specific surface area measurements, CO
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Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-09-18 Bilal Achouri, Yamina Belmiloud, Meziane Brahimi
In this work, we focus our attention on chemical reactions confined within carbon nanotubes. As a result of the confinement within carbon nanotubes, novel physical and chemical properties are found for the confined materials. We consider the feasibility of proton transfer inside carbon nanotubes. To do that, we have chosen formamide as the simplest real model for exhibiting the tautomerization in DNA
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Preparation of bimetallic Ni–Fe/MCM-41 catalysts and their catalytic activity for CO methanation Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-08-29 Zhang Jiaying
A series of Ni–Fe/MCM-41 bimetallic catalysts and also Ni/MCM-41 and Fe/MCM-41 catalysts were prepared by the incipient-wetness impregnation method and tested for their activity for CO methanation in a continuous-flow microreactor. The results showed that the catalytic activities of the Ni–Fe/MCM-41 bimetallic catalysts were much higher than those of the Ni/MCM-41 and Fe/MCM-41 catalysts at low temperatures
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1-Norbornyl cation may be in equilibrium with 2-norbornyl cation Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-08-22 Andrew Mamantov
New 1H and 13C NMR 400 MHZ spectra of the 2-Nb cation under stable ion conditions, for example, in SbF5/SO2F2/SO2ClF, −80 oC, show besides the usual 1H NMR resonances at δ 4.93, 2.82, 1.85, the never before seen singlet, δ 9.63, and doublet, δ 2.97 (J2,6 = 16.6 Hz), ratio 1.00 : 1.07, proposed to be due to resonance-stabilized bridgehead 1-Nb cationic enantiomers in equilibrium with 2-Nb cation. The
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New kinetic analysis of the Fenton reaction: Critical examination of the free radical – chain reaction concept Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-07-31 Mordechai L Kremer
Using [H2O2] in the molar range, the reaction with Fe2+ has two phases: in the first rapid phase, only a small fraction of the total O2 is evolved; the bulk of the gas is formed in a slow second phase. In interpretations based on the free radical model of Barb et al., the first phase has been identified with the ‘Fenton reaction’ (reaction of Fe2+with H2O2), while the second with catalytic decomposition
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Effects of metallic cobalt crystal phase on catalytic activity of cobalt catalysts supported on carbon nanotubes in Fischer–Tropsch synthesis Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-07-25 Ali Nakhaei Pour, Mohammadreza Housaindokht
The effects of metallic cobalt crystal phase on catalytic activity of cobalt catalysts in the Fischer–Tropsch synthesis were investigated in a continuous spinning basket reactor. The cobalt catalysts were prepared by impregnation of the cobalt active phase in a microemulsion system on multiwall carbon nanotube supports. A series of cobalt catalysts with different Co particle sizes was prepared by variation
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Reactivity and kinetic studies of benzofuran hydrodeoxygenation over a Ni2P-O/MCM-41 catalyst Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-07-24 Xueya Dai, Hua Song, Hualin Song, Jing Gong, Feng Li, Yanxiu Liu
A nickel phosphide hydrodeoxygenation catalyst (Ni2P-O/MCM-41) was prepared using a new synthetic method. The as-prepared catalyst was evaluated in the hydrodeoxygenation of benzofuran, and the effects of reaction temperature, pressure, and the H2/liquid ratio were investigated. A pseudo first-order model was employed to describe the reaction kinetics of benzofuran hydrodeoxygenation over the Ni2P-O/MCM-41
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Simulation of thermal reaction mechanism between energetic components of hydroxyl-terminated polybutadiene propellant based on quantum chemical calculation Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-07-15 Huang Weijia, Minghua Chen, Zhentao An, Li Zhang, Zhibao Jiang
In this article, hybrid functional B3LYP method is used to construct the reactant structure of energetic components in propellant at the bhandhlyp/6-31g(d) level, and to calculate the closed-shell layer of the system. At the bhandhlyp/6-31g(d) level, the energy difference (activation energy) between the transition state and the reactant was calculated and the reaction mechanism between energetic components
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Kinetics, thermodynamics and mechanisms of phosphate sorption onto bottle gourd biomass modified by (3-chloro-2-hydroxypropyl) trimethylammonium chloride Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-07-04 Dragana Z Marković-Nikolić, Milorad D Cakić, Goran Petković, Goran S Nikolić
The sorption kinetics and thermodynamic parameters of phosphate removal from aqueous solution using quaternary ammonium–modified bottle gourd biomass as a sorbent were studied in a batch reactor. The cationic sorbent, containing trimethylammonium and hydroxypropyl groups, was obtained through the chemical reactions of the lignocellulosic Lagenaria vulgaris shell with (3-chloro-2-hydroxypropyl)trimethylammonium
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Bi24Br10+xAgxO31 nanostructure, a new reusable photocatalyst for efficient removal of Acid Blue 92 from model wastewaters under visible light Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-07-03 Mohsen Padervand, Elham Jalilian
Bi24Br10+xAg x O31 nanosheets were prepared by a facile single-step co-precipitation method in the presence of 1-butyl-3-methylimidazolium bromide ionic liquid as the bromide source and template agent. The products were well characterized by X-ray powder diffraction, scanning electron microscopy, energy-dispersive X-ray analysis, diffuse reflectance spectroscopy, nitrogen adsorption–desorption isotherms
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Kinetics and mechanism of formation of the complex [Ru(CN)5INH]3− through the ligand substitution reaction between the aquapentacyanoruthenate(II) anion and isoniazid Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-06-26 Rupal Yadav, Radhey Mohan Naik
The formation kinetics of the complex, [Ru(CN)5INH]3−, formed through the ligand substitution reaction between isoniazid (INH) and aquapentacyanoruthenate(II) ([Ru(CN)5H2O]3−), have been investigated, under pseudo first-order conditions, as a function of concentrations of [INH] and [Ru(CN)5H2O]3−, ionic strength and temperature at pH = 4.0 ± 0.02 in 0.2 M NaClO4 spectrophotometrically at 502 nm (λmax
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Does the single-walled carbon nanotube affect the rate constant of binding of biotin to streptavidin? Molecular dynamics simulation perspective Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-06-18 Orkide Soltani, Mohammad Reza Bozorgmehr, Mohammad Momen-Heravi
The interaction of biotin and streptavidin in the presence and absence of a carbon nanotube was studied by molecular dynamics simulation. With respect to the Arrhenius dependence of the rate constants with temperature, those of streptavidin–biotin complex formation ( k 1 ) and streptavidin–biotin complex dissociation ( k − 1 ) were calculated from molecular dynamics simulation trajectories. Nanotube
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Study on syngas methanation mechanism over Ni4/MCM-41 catalyst based on the density functional theory Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-06-10 Jiaying Zhang
The density functional theory method is employed to systematically explore the mechanism of syngas methanation on the Ni4/MCM-41 catalyst surface. The calculation results show that the optimal pathway of CH4 formation is CO + H → CHO + H → CH2O + H → CH3O → CH3 + H → CH4 with the rate-determining step of CH3O direct dissociation. Because the activation energy for the direct dissociation of CH3O species
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Aquation reaction of iminodiacetate complex of oxidovanadium(IV) with 2,2’-bipyridine induced by Fe(III) ions: Kinetic studies Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-05-21 Joanna Drzeżdżon, Agnieszka Piotrowska-Kirschling, Lech Chmurzyński, Dagmara Jacewicz
The kinetics of the aquation reaction of the [VO(ida)(bipy)]·2H2O (VO(ida)(bipy)) complex (where ida = iminodiacetate anion and bipy = 2,2’-bipyridine) promoted by [Fe(H2O)6]3+ ions were investigated in aqueous solutions. Spectrophotometric studies were carried out at different temperatures in the range of 293.15–313.15 K. The concentration of the [Fe(H2O)6]3+ (Fe3+) ions was kept within the range
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Understanding the mechanism of the 1,3-dipolar cycloaddition reaction between a thioformaldehyde S-oxide and cyclobutadiene: Competition between the stepwise and concerted routes Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-05-12 Bita Mohtat, Seyyed Amir Siadati, Mohammad A Khalilzadeh
Changing the mechanism of the widely used 1,3-dipolar cycloaddition reaction from its usual asynchronous one-step pattern to the rarely observed stepwise form leads to the emergence of intermediates, side products, and other impurities. Thus, it is crucial to determine the nature of the mechanism of the 1,3-dipolar cycloaddition reaction between a special 1,3-dipole and a specified dipolarophile (by
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Ab initio study of mechanism of forming a Si-heterocyclic spiro-Sn-heterocyclic ring compound by cycloaddition reaction of Me2Si=Sn: and ethene Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-05-01 Xiaojun Tan, Xiuhui Lu
X2Si=Sn: (X = H, Me, F, Cl, Br, Ph, Ar, etc.) are a new chemical species. The cycloaddition reactions of X2Si=Sn: are a new field of stannylene chemistry. The mechanism of the cycloaddition reaction between singlet state Me2Si=Sn: and ethene has been investigated for the first time here using second-order Møller-Plesset perturbation theory together with the 6-311++G** basis set for C, H and Si atoms
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[Cu-Ag2]O–C3N4 nanoframeworks for efficient photodegradation of wastewaters Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-05-01 Mohsen Padervand, Fatemeh Mesri Fasandouz, Abolghasem Beheshti
CuO- and Ag2O-decorated g-C3N4 photocatalysts were prepared by appropriate chemical modification of carbon nitride nanosheets produced from programmed pyrolysis of urea. After comprehensive characterization by powder X-ray diffraction, diffuse reflectance spectroscopy, Fourier transform–infrared spectroscopy, scanning electron microscopy, and Brunauer–Emmett–Teller analysis methods, their photocatalytic
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Atmospheric reactions of glyoxal with NO2 and NH2 radicals: Hydrogen abstraction mechanism and natural bond orbital analysis Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-05-01 Homeira Saghafi, Morteza Vahedpour
Glyoxal can be important in atmospheric chemistry in terms of its ability to convert to secondary organic aerosols. In this study, the glyoxal-breaking reaction by two atmospheric active radicals, NO2 and NH2, has been investigated at the B3LYP and M06-2X levels in connection with 6-311++G(d,p) basis set. The formation of the most stable adducts from glyoxal with NO2/NH2 radical requires two hydrogen
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Proton transfer in the benzimidazolone and benzimidazolthione tautomerism process catalyzed by polar protic solvents Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-05-01 Hasnia Abdeldjebar, Yamina Belmiloud, Wassila Djitli, Sofien Achour, Meziane Brahimi, Bahoueddine Tangour
The tautomeric equilibrium of benzimidazolone and benzimidazolthione have been studied by the density functional theory method using the CAM-B3LYP functional together with the 6-311G(d,p) basis set. Two separate mechanisms have been investigated: a direct intramolecular transfer using the polarizable continuum model and an indirect proton transfer assisted by a molecule of solvent (C6H12, H2O, CH3OH
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A density functional theory study of the oxygen reduction reaction on the (111) and (100) surfaces of cobalt(II) oxide Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-04-24 Bangchang Qin, Yang Tian, Pengxiang Zhang, Zuoyin Yang, Guoxin Zhang, Zhao Cai, Yaping Li
Density functional theory calculations were employed to investigate the electrochemical oxygen reduction reaction on the (111) and (100) surfaces of cobalt(II) oxide. Different mechanisms were applied to evaluate the oxygen reduction reaction performance of cobalt(II) oxide structures in terms of the Gibbs free energy and density of states. A variety of intermediate structures based on associative
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Pyrolysis and gasification of macroalgae Enteromorpha prolifera under a CO2 atmosphere using the thermogravimetry–Fourier transform infrared spectroscopy technique Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-04-24 Junrui Cao, Yuhui Ma
Non-isothermal pyrolysis and gasification of Enteromorpha prolifera (also known as Ulva prolifera) under a CO2 atmosphere were investigated by thermogravimetry analysis. The gaseous products were measured online with Fourier transform infrared spectroscopy coupled with thermogravimetry. The kinetic parameters of pyrolysis and gasification reactions were obtained using the Coats–Redfern method. The
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Study on the reactions between dichlorido[2,2′:6′,2″-terpyridine] zinc(II) and biologically relevant nucleophiles in aqueous solution Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-04-22 Enisa Selimović, Tanja Soldatović
Substitution reactions of square-pyramidal [ZnCl2(terpy)] complex (terpy = 2,2′:6′,2″-terpyridine) with biologically relevant nucleophiles such as imidazole, glutathione, 1,2,4-triazole, and pyrazine were investigated at pH 7.0 as a function of nucleophile concentration. The reactions were followed under pseudo first-order conditions by UV-Vis spectrophotometry. The substitution reactions comprised
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Oxidation reaction mechanism and kinetics between OH radicals and alkyl-substituted aliphatic thiols: OH-addition pathways Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-03-26 Arezoo Tahan, Abolfazl Shiroudi
Kinetic rate constants for the oxidation reactions of OH radicals with CH3SH (1), C2H5SH (2), n-C3H7SH (3) and iso-C3H7SH (4) under inert conditions (Ar) over the temperature range 252−430 K have been studied using the CBS-QB3 composite method. Kinetic rate constants under atmospheric pressure and in the fall-off regime have been estimated using transition state theory (TST) and statistical Rice–R
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Mechanistic and energetic studies of superparamagnetic iron oxide nanoparticles as a cyclophosphamide anticancer drug nanocarrier: A quantum mechanical approach Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-02-01 Neda Mozayyeni, Ali Morsali, Mohammad Reza Bozorgmehr, Safar Ali Beyramabadi
Using Fe6(OH)18(H2O)6 as a ring cluster model for superparamagnetic iron oxide nanoparticles, noncovalent configurations and three mechanisms of covalent functionalization of superparamagnetic iron oxide nanoparticles with cyclophosphamide an anticancer drug were studied. Quantum molecular descriptors, solvation, and binding energies of noncovalent interactions were investigated the in gas and solution
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Quantum chemical study of the mechanism of the palladium-catalysed C−H acetoxylation of benzene Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-02-01 Nazanin Beyzaie, Sayyed Faramarz Tayyari, Mohammad Vakili, Safar Ali Beyramabadi
In this work, the mechanism of the palladium-catalysed acetoxylation of benzene C-H has been studied theoretically in detail. Based on experimental studies, a four-step mechanism for this reaction had been proposed, that is, C−H activation of benzene is the rate-determining step which forms an intermediate (k1 pathway) which is subsequently oxidized to produce a high-valent Pd intermediate (k2 pathway)
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Kinetic modeling of butane-2,3-diol dehydration over Nb2O5.nH2O Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-02-01 Gui-Lin Cheng, Lin-Yan Wang, Cheng-Jun Jiang
This study employed Nb2O5.nH2O for the dehydration of butane-2,3-diol, which could be derived from biomass or waste gas using a fermentation process. The experiments were conducted at a temperature ranging from 220 °C to 260 °C and a weight hourly space velocity of 0.01–0.05 min−1. There are three main products that include methyl ethyl ketone, isobutyraldehyde, and butadiene. The yield of products
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The effect of neodymium and yttrium on benzofuran hydrodeoxygenation performance over a bulk Ni2P catalyst Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-02-01 Hua Song, Xueya Dai, Nan Jiang, Zijin Yan, Tianhan Zhu, Feng Li
Neodymium (Nd)- or yttrium (Y)- modified bulk Ni2P catalysts (Nd-Ni2P or Y-Ni2P) have been successfully prepared and their catalytic performance in benzofuran hydrodeoxygenation have been investigated. The as-prepared catalysts were characterised by X-ray diffraction, N2 adsorption–desorption, CO uptake and X-ray photoelectron spectroscopy. The addition of Nd or Y, especially Nd, can increase the surface
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Effect of cerium content on textural and hydrodesulfurization performance for dibenzothiophene over a bulk Ni2P catalyst Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-02-01 Yunwu Yu, Lianjie Liang, Changwei Xu, Yubo Dai, Wenhao Pan, Zhaoyang Ding, Yunxue Liu
A series of ceria promoted Ni2P catalysts were prepared and evaluated in dibenzothiophene hydrodesulfurization steam. These catalysts were characterized by X-ray diffraction, N2 adsorption–desorption, CO chemisorptions, and X-ray photoelectron spectroscopy. The results showed that the addition of ceria into the bulk Ni2P catalyst was conducive to the formation of the Ni2P phase and contributed to a
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Theoretical study of the oxidation of formic acid on a PtPd(111) surface Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-02-01 Ying-Ying Wang
By performing density functional theory calculations, the adsorption configurations of formic acid and possible reaction pathway for HCOOH oxidation on PtPd(111) surface are located. Results show that CO2 is preferentially formed as the main product of the catalytic oxidation of formic acid. The formation of CO on the pure Pd surface could not possibly occur during formic acid decomposition on the
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Effect of Ti on dibenzothiophene hydrodesulfurization performance over bulk Ni2P Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-02-01 Chunbao Han, Hua Song, Nan Jiang, Yanguang Chen, Feng Li, Tianzhen Hao
A series of Ti-incorporated bulk Ni2P catalysts was prepared by means of temperature-programmed reduction, and the role of metallic Ti on the structure and catalytic activity of the Ni2P catalysts was studied. For this purpose, bulk Ni2P catalysts with metal Ti contents of 0.005 wt%, 0.01 wt%, and 0.02 wt% were synthesized. X-ray diffraction, CO uptake, Brunauer–Emmett–Teller measurements, and X-ray
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Interaction of intermediates with transition metal surfaces in the dehydrogenation of ethanol to ethyl acetate: A theoretical investigation Prog. React. Kinet. Mech. (IF 0.7) Pub Date : 2019-02-01 Adel Boualouache, Ali Boucenna, Ghazi Otmanine
By employing a combined approach of the unity bond index–quadratic exponential potential method and density functional theory within the generalized gradient approximation, we have studied the interaction of intermediates in the ethanol dehydrogenation process to ethyl acetate on Cu, Ag, Ni, Pd, Pt, Co, Au and Ir(111) transition metal surfaces. Binding energies and geometries were optimized for the