Reaction Kinetics, Mechanisms and Catalysis最新文献

{"title":"Surface acidity and medium interactions in TiO2–CeO2 catalysts: insights into the catalytic wet air oxidation of methyl tert-butyl ether","authors":"Adrián Cervantes Uribe,&nbsp;Gloria Alicia del Ángel Montes,&nbsp;José Gilberto Torres Torres,&nbsp;Adib Abiu Silahua Pavón,&nbsp;Juan Carlos Arévalo Pérez,&nbsp;Srinivas Godavarthi,&nbsp;Armando Vázquez Zavala,&nbsp;Federico González García","doi":"10.1007/s11144-026-03089-x","DOIUrl":"10.1007/s11144-026-03089-x","url":null,"abstract":"<div><p>The catalytic wet air oxidation (CWAO) of methyl tert-butyl ether (MTBE) was investigated over TiO₂–CeO₂ mixed oxides prepared by a sol–gel route. Structural and surface analyses (XRD, TEM/HRTEM, N₂ physisorption, Py-FTIR, and H₂–TPR) show that Ce incorporation preserves an anatase-dominant framework while inhibiting TiO₂ crystallization and increasing the density of accessible Lewis acid sites, with an optimum at intermediate Ce loadings. In the untreated series, TiCe5 exhibited the highest MTBE oxidation performance, consistent with maximized Lewis acidity and enhanced interfacial redox functionality. HCl treatment primarily altered surface acidity without detectable bulk phase changes, generating Brønsted acidity on CeO₂ and significantly enhancing its catalytic activity. Overall, the results support an acid–redox cooperation scenario under aqueous, O₂-pressurized operation, where acid-site distribution and water–surface interactions influence MTBE activation and subsequent oxidation/mineralization.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 5","pages":"3751 - 3771"},"PeriodicalIF":2.1,"publicationDate":"2026-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solvent-free ketonization of palmitic acid to palmitone over MnO2/CeO2 binary oxide catalysts","authors":"Renuga Kannan,&nbsp;G. Abdulkareem-Alsultan,&nbsp;Yun Hin Taufiq-Yap,&nbsp;Alvin Lim Teik Zheng,&nbsp;He Chang,&nbsp;Sivasangar Seenivasagam","doi":"10.1007/s11144-026-03182-1","DOIUrl":"10.1007/s11144-026-03182-1","url":null,"abstract":"<div><p>This study reports the development of an efficient binary metal oxide heterogeneous catalyst for ketonization of palmitic acid (C₁₆) into palmitone (C₃₁) a key intermediate step in renewable wax production, addressing the limited application of CeO₂ based catalyst in solventless long chain fatty acid ketonization. This work introduces MnO₂ modified CeO₂ catalyst and examines the influence of MnO₂ loading on solventless long chain fatty acid ketonization. Therefore, CeO₂ based binary catalysts with varying MnO₂ loadings (5 wt%, 10 wt%, and 15 wt%) were synthesized via the co-precipitation method and the physicochemical properties were characterized using XRD, BET, H₂-TPR, TPD-CO₂, TPD-NH₃, TGA, HRTEM-EDX, and XPS analyses. Catalytic screening revealed that the 10 wt% MnO₂/CeO₂ catalyst exhibited superior performance in palmitic acid ketonization. This is attributed to the formation of both weak and medium acidic and basic sites with distinct strengths, better redox property together with the synergistic Ce–O-Mn interfacial phase, which enhances feedstock adsorption and promotes the ketonization reaction. Under optimized conditions (340 °C, 3 h, 5 wt% catalyst), the catalyst achieved 90.5% conversion and 38.3% palmitone yield. It also demonstrated regeneration capability, maintaining ~ 78.6% conversion and ~ 35% ketone yield over five consecutive runs. This work represents a significant advancement in solvent-free long-chain fatty acid ketonization. The developed CeO₂/MnO₂ catalyst system addresses common limitations such as low yield and conversion, often resulting from the high steric hindrance of palmitic acid, which typically requires solvent dilution for improved efficiency.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 5","pages":"4465 - 4496"},"PeriodicalIF":2.1,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and theoretical investigations of azo compounds and their in situ catecholase activities","authors":"Zakariae Abbaoui,&nbsp;Bouchra Bouabdallaoui,&nbsp;Souheyla Chetioui,&nbsp;Belkheir Hammouti,&nbsp;Amel Djedouani,&nbsp;Mohamed El Kodadi,&nbsp;Atlamsani Ahmad,&nbsp;Rachid Touzani,&nbsp;Ahmed M. Naglah,&nbsp;Abdulrahman A. Almehizia,&nbsp;Aftab Alam,&nbsp;Islam M. Abdellah,&nbsp;Ahmed A. Elhenawy","doi":"10.1007/s11144-026-03183-0","DOIUrl":"10.1007/s11144-026-03183-0","url":null,"abstract":"<div><p>This study reports the in situ preparation of new transition metal complexes based on azo derivatives (<b>L1</b>–<b>L5</b>) and the evaluation of their catalytic properties for the oxidation of catechol to <i>o</i>-quinone. Experimental results demonstrate that the catalytic activity is strongly influenced by the nature of the ligand, the metallic salt, and the substrate. Among the tested combinations, the <b>L2</b>/Cu(CH₃COO)₂ complex (1L/1 M stoichiometric ratio) and the <b>L2</b>/CuCl₂ complex (2L/1 M) exhibited the highest catalytic efficiencies, with oxidation rates reaching 15.421 µmol L⁻¹ min⁻¹ and 32.22 µmol L⁻¹ min⁻¹, respectively. The oxidation kinetics align with the Michaelis–Menten model. Furthermore, Density Functional Theory (DFT) calculations were conducted on the ligands and the Cu complexes to elucidate their electronic structures and chemical reactivity. Quantum descriptors, including HOMO–LUMO gap energy, ionization potential, and electron affinity, alongside topological QTAIM analyses, confirm the stability of the complexes and highlight the role of non-covalent interactions and charge transfer mechanisms in their catalytic performance.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 5","pages":"4449 - 4464"},"PeriodicalIF":2.1,"publicationDate":"2026-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural effects of N-donor ligands of Pt(II) complexes: substitution kinetics, and theoretical models for bioavailability","authors":"Isaac M. Wekesa,&nbsp;Gregory S. Smith,&nbsp;Reinner O. Omondi,&nbsp;Deogratius Jaganyi","doi":"10.1007/s11144-026-03164-3","DOIUrl":"10.1007/s11144-026-03164-3","url":null,"abstract":"<div><p>Herein we report density functional theory (DFT) calculations, chloride displacement kinetics by thiourea entering ligands, in silico molecular docking, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions for four Pt(II) complexes: 2,6-bis(pyridyl)pyridine Pt(II) chloride (<b>Pt1</b>), 2,6-bis(pyrazolyl)pyridine Pt(II) chloride (<b>Pt2</b>), 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine Pt(II) chloride (<b>Pt3</b>), and 2,6-bis(7-azaindolyl)pyridine Pt(II) chloride (<b>Pt4)</b>. Reactivity toward nucleophiles—thiourea (<b>Tu)</b>, N,N′-dimethylthiourea (<b>Dmtu</b>), and N,N,N′,N′-tetramethylthiourea (<b>Tmtu</b>), was governed by synergistic structural and electronic effects, supported by DFT-derived quantum chemical reactivity descriptors. Molecular docking studies indicate that these complexes may preferentially bind within the minor groove of DNA and interact with hydrophobic pockets of bovine serum albumin (BSA), suggesting potential favorable biomolecular interactions. Drug-likeness and ADMET predictions showed that most compounds are generally consistent with Lipinski’s rule of five, except for <b>Pt4,</b> which slightly exceeds the recommended molecular weight. Overall, the investigated Pt(II) complexes demonstrate properties that may be favorable for pharmacokinetic properties, and computational models suggest a potential anticancer activity, with predicted probabilities of efficacy of up to ~ 80% against ovarian cancer cells.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 5","pages":"4079 - 4097"},"PeriodicalIF":2.1,"publicationDate":"2026-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption of tetracycline onto a composite of avocado seed–derived activated carbon and Al-pillared Moroccan clay: kinetic, isotherm, and mechanistic study","authors":"Ahmed Salim,&nbsp;Maha Adel,&nbsp;Abderrahim Jrifi,&nbsp;El Mehdi El Handaoui,&nbsp;Abdeslam EL Bouari,&nbsp;Omar Tanane","doi":"10.1007/s11144-026-03199-6","DOIUrl":"10.1007/s11144-026-03199-6","url":null,"abstract":"<div><p>Adsorption of tetracycline from aqueous solution was investigated using a hybrid adsorbent composed of avocado seed-derived activated carbon (AC) and aluminum-pillared Moroccan bentonite (Al-PILC). Structural characterization by XRF, XRD, and FTIR confirmed successful clay pillaring and the development of oxygen-containing functional groups on the activated carbon surface. Batch adsorption experiments were performed under varying operating conditions to evaluate the influence of adsorbent dosage, pH, contact time, and initial tetracycline concentration. The optimum adsorption conditions were pH 6.5, adsorbent dosage of 100 mg, contact time of 180 min, and temperature of 30 °C. Under these conditions, the 50:50 composite (PC4) achieved a tetracycline removal efficiency of 94.2 ± 1.3%, compared with 98.5 ± 0.8% for AC and 52.3 ± 1.5% for Al-PILC. Adsorption kinetics were best described by the pseudo-second order model (<i>R</i>² &gt; 0.99), indicating the predominance of chemisorption-related interactions. Equilibrium data followed the Langmuir isotherm model, with a maximum adsorption capacity of 87.4 mg g⁻¹ for PC4. The adsorption process involved pore filling, π–π interactions, hydrogen bonding, electrostatic attraction, and surface complexation. Although pure activated carbon exhibited the highest adsorption capacity, the composite provided improved structural stability while reducing activated carbon consumption. These results demonstrate that the Al-PILC/AC composite is an effective and sustainable adsorbent for tetracycline removal from contaminated water.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 5","pages":"4709 - 4725"},"PeriodicalIF":2.1,"publicationDate":"2026-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction: Electrocatalytic hydrogen evolution by a copper(II) complex: influence of pH and mechanistic insight via density functional theory","authors":"Soumen Rakshit,&nbsp;Jyotirmoy Mitra,&nbsp;Himangshu Mondal,&nbsp;Jaya Pal,&nbsp;Ram Chandra Maji","doi":"10.1007/s11144-026-03176-z","DOIUrl":"10.1007/s11144-026-03176-z","url":null,"abstract":"","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 4","pages":"2891 - 2896"},"PeriodicalIF":2.1,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614912","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring raw scoria as an iron catalyst for Fenton-based degradation of pharmaceutical pollutants: kinetic and mechanistic insights","authors":"Amel Hamadi,&nbsp;Fayçal Finnouche,&nbsp;Hiba Kais,&nbsp;Zohra Bensaadi-Ouznadji,&nbsp;Nacera Yeddou-Mezenner","doi":"10.1007/s11144-026-03172-3","DOIUrl":"10.1007/s11144-026-03172-3","url":null,"abstract":"<div><p>This study investigates the removal of hydroxychloroquine (HCQ) from aqueous solutions using scoria as a natural iron source in the Fenton process. The scoria was characterized by X-ray fluorescence (XRF) and X-ray diffraction (XRD) to determine its elemental composition and crystalline structure. The effects of key operational parameters, including initial pH, hydrogen peroxide concentration, scoria dosage (0.1–1 g L⁻¹), HCQ concentration (5–25 mg L⁻¹), and reaction temperature, were systematically evaluated. Under optimal conditions (HCQ = 10 mg L⁻¹, [H₂O₂] = 13 mM, scoria dosage = 0.5 g L⁻¹, and temperature = 24 °C), a maximum removal efficiency of 98% was achieved. Kinetic analysis indicated that the degradation followed a pseudo-second-order model. These findings demonstrate that scoria is an effective and low-cost catalyst for Fenton-based degradation of pharmaceutical contaminants in water.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 5","pages":"4727 - 4741"},"PeriodicalIF":2.1,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Parallel-process characterization and apparent kinetic analysis of short-term thermal aging of soybean oil at 150 ℃ under different copper morphologies","authors":"Haowei Lyu,&nbsp;Xinjie Wang,&nbsp;Zhaojun Xu,&nbsp;Feng Feng,&nbsp;Chunshan Lu,&nbsp;Qingtao Wang,&nbsp;Jinjun Guo,&nbsp;Qunfeng Zhang,&nbsp;Xiaonian Li","doi":"10.1007/s11144-026-03193-y","DOIUrl":"10.1007/s11144-026-03193-y","url":null,"abstract":"<div><p>This study quantifies morphology-dependent short-term thermal aging of soybean oil at 150 ℃ (0–96 h) in four systems (Blank, Cu, CuO, and Cu₂O) by jointly tracking gas-phase cracking signatures and liquid-phase molecular-weight evolution. The experimental campaign evaluated the time-dependent accumulation of typical dissolved gases (H₂, CH₄, C₂H₆, and C₂H₄), with cumulative C₂H₆ selected as the representative cracking descriptor, and characterized liquid-phase structural growth by gel permeation chromatography using the increment of the high-molecular-weight tail area (Da &gt; 2000) relative to 0 h as the polymerization/structural-growth descriptor. For the modeling phase, both descriptors were parameterized using a unified Hyperbolic saturation accumulation model, X(t) = at/(1 + Kt), enabling direct, morphology-to-morphology comparison of the apparent amplitude (<i>a</i>) and time-scale (<i>K</i>) parameters over the finite short-term window. The fitted parameters reveal distinct copper-morphology effects on cracking versus tail-growth behaviors, including systematic differences in cumulative levels and characteristic time scales across Blank/Cu/CuO/Cu₂O. An apparent cracking–polymerization coupling coefficient (<i>η</i>) was further derived to benchmark the relative dominance of gas formation versus tail growth under each morphology. ATR-FTIR and ICP measurements provide supporting evidence for concurrent functional-group evolution and copper migration/dissolution, consistent with copper-mediated modification of the reaction network. Overall, the results establish a compact, descriptor-based apparent kinetic benchmarking scheme that enables consistent comparison of parallel cracking and structural-growth processes in soybean-oil insulating liquids under different copper morphologies.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 5","pages":"4629 - 4655"},"PeriodicalIF":2.1,"publicationDate":"2026-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sol–gel synthesis and electrocatalytic performance of magnesium-doped LaFeO3 for oxygen evolution reaction","authors":"Mahmoud Lebid,&nbsp;Sofiane Makhloufi,&nbsp;Mahmoud Omari","doi":"10.1007/s11144-026-03196-9","DOIUrl":"10.1007/s11144-026-03196-9","url":null,"abstract":"<div><p>This study focuses on the development of highly efficient and durable electrocatalysts for the oxygen evolution reaction (OER), aiming to address the challenges of energy scarcity and environmental pollution. Perovskite-type LaFe_1−xMg_xO₃ was elaborated using the sol–gel route and evaluated for its electrocatalytic performance in OER. The structural, morphological, and electrochemical properties of the synthesized catalysts were investigated using a range of analytical techniques, including scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD). Additionally, electrochemical performance was assessed through linear sweep voltammetry (LSV), Tafel slope, and chronopotentiometry. The characterization results revealed that LaFe_1−<i>x</i>Mg_<i>x</i>O₃ calcined at 750 °C exhibited a pure cubic crystal structure across the entire substitution range, with a nearly spherical morphology. The estimated average crystallite sizes ranged from 28.01 ± 0.5 to 20.01 ± 0.5 nm. Among the synthesized materials, the LaFe_0.8Mg_0.2O₃ electrode demonstrated the highest electrocatalytic activity, characterized by a low overpotential of 322.48 mV at a current density of 10 mA cm⁻², a lowest Tafel slope of 172 mV dec⁻¹, and excellent stability over 30 h of operation. These findings contribute valuable insights into the development and design of high-performance electrocatalysts, offering promising prospects for sustainable energy conversion and storage applications.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 5","pages":"4657 - 4671"},"PeriodicalIF":2.1,"publicationDate":"2026-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanistic modeling of transesterification reaction for lube oil synthesis","authors":"Nasir A. Alabi,&nbsp;Rasheed U. Owolabi,&nbsp;Kasali O. Yusuf","doi":"10.1007/s11144-026-03158-1","DOIUrl":"10.1007/s11144-026-03158-1","url":null,"abstract":"<div><p>This research introduces a kinetic and mathematical framework that elucidates the chemical transesterification of <i>palm oil-derived methyl esters</i> (POMEs) with <i>trimethylolpropane</i> (TMP) into polyol esters. The kinetics of the transesterification reaction is modelled as three distinct elementary reversible series–parallel reaction mechanisms in a constant volume batch reactor. The model considers the transesterification reaction to take place in both forward and reverse directions. The derived kinetic equations were computed using the ode45 solver function in MATLAB, with rate constants determined through <i>error minimization</i> based on optimal statistical analysis criteria. The modelled <i>concentration—time profile</i> was obtained and compared with experimental data. A good correlation between simulated results and experimental data was observed, confirming that the model was able to predict the rate constants with improved accuracy due to the error minimization parameters closer to zero than those reported in the previous studies. The newly developed <i>kinetic model</i> will aid in designing <i>a pilot-scale chemical reactor</i> for the transesterification of Palm Oil Methyl Ester (POME) with Trimethylolpropane (TMP) to produce polyol esters from palm oil suitable as biolubricant.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"139 5","pages":"4035 - 4052"},"PeriodicalIF":2.1,"publicationDate":"2026-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}