Separation Of Products Research Articles

Production and radiochemical separation of Tb-161 as a feasible beta therapeutic radioisotope from reactor irradiated Gd target

Terbium-161 (161Tb) is a promising therapeutic radionuclide that has gained significant attention in the field of nuclear medicine in recent years. 161Tb has several favorable characteristics that make it a valuable candidate for targeted radionuclide therapy. The production of No-carrier-added 161Tb was carried out by the neutron activation of natural gadolinium target in the Egyptian Second Research Reactor (ETRR-2) at a thermal neutron flux position of 1.8 × 1014 n cm-2 s-1. The radioactivities of 161Tb as well as coproduced Gd radioimpurities were computed theoretically by the MCNPX2.7.0 code and verified by actual measurements, where accepted discrepancies were obtained. The purification of 161Tb from irradiated Gd target was developed by Chelex-100 resin. The elution performance was studied using different eluents, and 0.1 M HNO3 was found to be the best medium to obtain a high separation efficiency of more than 92% in a short time. The eluted 161Tb was of high chemical, radiochemical, and radionuclidic purities, indicating its potential for effective application in radiopharmaceutical preparation.

Characterization of a highly integrated, natural convection-driven, condensing methanol reactor

A highly integrated, natural convection-driven, condensing methanol reactor with the catalyst bed, heat integration section and liquid product separation in a single pressure vessel without moving parts is successfully tested. Space-time yields of up to 600kgMeOHmcat.−3h−1 are demonstrated, comparable to other CO2-to-methanol processes. The internal recycle by natural convection is successfully achieved as well as significant heat integration. A further reduction of heat losses to the environment is needed for autothermal operation. The dynamic characteristics of the process, with fast start-up times, a high turn-down ratio add to the potential to deal with intermittent feed supply. Overall the LOGIC 2.0 reactor concept is a promising process configuration for green methanol production.

Nanoscale engineering of semiconductor photocatalysts boosting charge separation for solar-driven H2 production: Recent advances and future perspective

Abstract Photocatalytic hydrogen (H₂) production is regarded as an efficient method for generating renewable energy. Despite recent advancements in photocatalytic water splitting, the solar-to-hydrogen conversion efficiency of photocatalysts remains well below the 10% target needed for commercial viability due to ongoing scientific challenges. This review comprehensively analyzes recent advancements in nanoscale engineering of photocatalytic materials, emphasizing techniques to enhance photogenerated charge separation for efficient solar hydrogen production. Here we highlight the nanoscale engineering strategies for effective charge separation including crystal engineering, junction engineering, doping-induced charge separation, tailoring optoelectronic properties, hierarchical architecture, defects engineering, various types of heterojunctions, and polarity-induced charge separation, and discuss their unique properties including ferroelectric on spatial charge separation along with the fundamental principles of light-induced charge separation/transfer mechanisms, and the techniques for investigation. This study, critically assesses strategies for effective photogenerated charge separation to enhance photocatalytic hydrogen production and offers guidance for future research to design efficient energy materials for solar energy conversion.

Supercritical mechano-exfoliation process

The intricate balance among cost, output, and quality has substantially hindered the practical application of graphene within the downstream industry chain. Here we present a scalable and green supercritical CO2-assisted mechano-exfoliation (SCME) process that omits the use of organic solvents and oxidants throughout the production lifecycle, including exfoliation, separation, and purification. The SCME process achieves graphene powder space-time yields exceeding 40 kg/(m³·day) at laboratory (0.06–0.2 kg) and pilot scales ( > 4 kg), with resultant free-standing films showing conductivities up to 5.26 × 10⁵ S/m. Further kinetic investigations propose general guidelines for grinding-assisted exfoliation: (1) the macroscopic optimizing ability of mechanotechnics for mass transfer frequency and stress distribution and (2) the microscopic multiplication ability of exfoliation medium for shear-delamination. The comprehensive techno-economic analysis also underscores the economic viability of the SCME process for large-scale production.

A Stable Layered Microporous MOF Assembled with Y-O Chains for Separation of MTO Products.

Benefiting from highly tunable pore environments, some metal-organic frameworks (MOFs) have recently shown promising prospects in the separation of methanol-to-olefin (MTO) products (mainly C3H6 and C2H4). However, the "trade-off" between gas storage capacity and selectivity always results in inefficient separation. In addition, poor stability of MOFs also limits practical separation applications. Herein, we have successfully assembled a layered Y-MOF (FJI-W9) with bent diisophthalate ligands (H4L), Y-O chains, and 2-fluorobenzoic acids. As expected, FJI-W9 not only exhibits good chemical stability but also shows significant potential for C3H6/C2H4 separation. For FJI-W9, the C3H6 uptake at 298 K and 10 kPa is 63 cm3/g, and the IAST selectivity of FJI-W9 for C3H6/C2H4 (V/V = 50/50) is calculated to be 20.5. To the best of our knowledge, both C3H6 uptake and selectivity of FJI-W9 surpass most porous materials. GCMC simulation indicates that the special supramolecular binding sites in FJI-W9 have much stronger interactions with C3H6 than C2H4 molecules. More importantly, practical breakthrough experiments demonstrate that FJI-W9 can effectively separate C3H6/C2H4 (50/50) mixtures, thus obtaining high-purity C2H4 and C3H6, respectively.

Thermodynamic and Technological Studies of the Electric Smelting of Satpaevsk Ilmenite Concentrates

This work presents the results of thermodynamic and technological studies of the reducing electric smelting of low-quality and difficult-to-recover Satpaevsk ilmenite concentrates in the presence of sodium carbonate (Na2CO3) as a flux. In the course of thermodynamic studies, according to literature data and using the HSC Chemistry 8 program, the state diagrams of the FeO-TiO2, FeO-Fe2O3-TiO2, Na2O-TiO2, Na2O-SiO2, Ti-C-O and Fe-C-O systems and the possibility of reactions in the temperature range of 500–1600 °C (without smelting of titanium, 1678 °C), taking into account phase transitions, were studied. The article also presents the results of technological studies of the above process. In general, the research results showed the possibility of using sodium carbonate (Na2CO3) as a flux in the charge of the electric smelting of low-quality Satpaevsk ilmenite concentrates. It has been established that the addition of 4.5–5% of Na2CO3 allows for reducing the temperature and the duration of electric smelting, the viscosity of the melt, and the complete separation of the smelting products (cast iron from slag).

Numerical simulation of condensation of supercritical water gasification products in a supersonic nozzle

The clean and efficient separation of supercritical water gasification products (SCWGP) has emerged as a significant challenge in supercritical water gasification technology. This paper proposes the use of a supersonic nozzle for the condensation and separation of H2 and CO2 from SCWGP, leveraging the high-pressure characteristics of these products. By establishing a flow model and a condensation model for the supersonic nozzle, the effects of inlet pressure and inlet temperature on the condensation process are analyzed. The analysis reveals that the latent heat released during condensation causes an abnormal distribution of pressure and temperature within the nozzle. When the inlet pressure of the nozzle is increased from 7.0 to 9.0 MPa, the liquid phase mass fraction at the outlet rises from 5.3 × 10−3 to 0.056. Similarly, when the inlet temperature is lowered from 300.0 to 290.0 K, the liquid phase mass fraction at the outlet also rises from 5.3 × 10−3 to 0.058. The increase in inlet pressure leads to the condensation location shifting toward the throat by ∼8.5 × 10−3 m⋅MPa−1, while the impact of inlet temperature is approximately −2.3 × 10−3 m⋅K−1. The nucleation rate in the nozzle is always concentrated in a small region.

Constructing boosted charge separation for efficient H2O2 production and pollutant degradation by highly defective ZnIn2S4/ carbon doped boron nitride

Solar-driven photocatalytic production of H2O2 as a promising environmentally-friendly approach has been applied as a chemical reagent and for enhancing photocatalytic remediation. However, this process is still limited by unsatisfactory efficiency and hard separation of photogenerated charge carriers. Herein, we design a dual pathway to improve hydrogen peroxide production by establishing a 2D/2D heterojunction between carbon-doped boron nitride (BCN) and defective zinc indium sulfide (ZIS). The introduction of multiple vacancies and dopants at the interface successfully promoted the interfacial charge transfer and peroxide generation. The Z-scheme heterojunction establishes a built-in electronic field, facilitating continuous electron accumulation and depletion, thereby inducing band bending. As a result, the optimized BCN/ZIS-30 composite (>420 nm wavelength) exhibits 925 μmol/g/h in pure water with no other additions and advances this production to 2006.1 μmol/g/h (2 times as defective ZIS and 12.1 times as BCN) under the existence of isopropanol and aeration. Mechanism investigation indicated that H2O2 is generated via a two-step electron reduction route and water oxidation reaction. The generated H2O2 successfully constructs a self-photo-Fenton system by forming hydroxyl radicals. Accompanied by strong oxygen activation ability, the photo-Fenton system also exhibits rapid degradation of antibiotics with 95 % elimination in 60 minutes. The practical applicability of this photocatalyst was demonstrated through real water remediation tests, exhibiting its effectiveness in removing antibiotics, COD, and total ammonia nitrogen, highlighting its potential for practical water treatment applications. This work provides a novel idea on constructing heterojunction materials for energy saving and water remediation.

Biological conversion of lignin-derived ferulic acid from wheat bran into vanillin

Lignin is a promising feedstock for producing vanillin, one of the most extensively used flavor enhancers. However, the biotransformation performance of lignin derivatives into vanillin is still unsatisfactory. In this study, an efficient conversion strategy of lignin into vanillin was established by employing engineered Saccharomyces cerevisiae as a whole-cell biocatalyst. Optimization of cell culture media and whole-cell bioconversion improved the production efficiency of vanillin. The vanillin titer reached 15.3 mM with a molar yield of 71 % in fed-batch fermentation mode, while incorporating in-situ product separation, demonstrated a remarkable 2.6-fold increase. The whole-cell bioconversion, coupled with in-situ separation, successfully converted real lignin hydrolysate into a record vanillin titer of 21.1 mM, equivalent to 1.8 mg of vanillin per gram of wheat bran biomass. The whole-cell bioconversion process integrated in-situ product separation, represents a sustainable approach for vanillin production and offers a promising pathway for lignin valorization.

One‐Pot Multicomponent Reactions for the Synthesis and Biological Study of Novel Dihydrocyclopenta[b]pyrrole Employing Ag/Fe3O4@MWCNTs

ABSTRACTThe primary objective of this study was to explore the synthesis of novel dihydrocyclopenta[b]pyrrole derivatives with a high degree of efficiency. The work utilized a nanocatalyst composed of Ag/Fe3O4@MWCNTs in a multicomponent reaction including vinilydene aldehydes, ethyl 2‐amino‐4‐dioxo‐4‐arylbutanoates, and alkyl bromides. The reaction was carried out in aqueous solution at ambient temperature, leading to the formation of novel chemicals. The produced compounds exhibit antioxidant activity as a result of the evaluation processes performed on their NH group. Furthermore, an evaluation was performed on the antibacterial effectiveness of newly produced pyridines using a disk diffusion technique, utilizing two different strains of Gram‐negative bacteria. Significantly, the substances that were evaluated shown inhibitory effects on the development of Gram‐positive bacteria as well. This method has several benefits, including quick response times, high product yields, and easy separation of catalyst and product through simple procedures.

Water/oil interfacial photocatalysis of amphiphilic CdS/Bi2WO6 S-scheme heterojunctions for efficient production and spontaneous separation of H2O2 and value-added organics

The photocatalytic co-production of H2O2 and value-added organics in a suitable water/oil biphasic system offers an intriguing strategy to address the challenges encountered in a single liquid-phase solution, including the efficient separation of H2O2 and organic products as well as the mitigation of undesirable secondary reactions. For this, exploring amphiphilic photocatalysts with high performance is highly required. Herein, an amphiphilic CdS/Bi2WO6 S-scheme heterojunction photocatalyst is designedly synthesized through a two-step solvothermal process, aiming to achieve efficient interfacial photocatalytic reactions at the water/oil interface for simultaneous generation and selective separation of H2O2 and organic products. The CdS/Bi2WO6 heterojunction photocatalyst exhibits enhanced light absorption in UV–visible region, increased electron-hole separation efficiency, and powerful charge carriers with high redox abilities. Moreover, the formation of S-scheme heterojunction improves the catalyst stability by preventing CdS from photocorrosion. As a result, the production rate of H2O2 reaches up to 216.76 mmol g−1 h−1, accompanied by the generation of organic products (benzaldehyde: 104.91 mmol g−1 h−1, benzoic acid: 49.88 mmol g−1 h−1, and benzyl benzoate: 38.01 mmol g−1 h−1), in a water/benzyl-alcohol biphasic system under simulated sunlight irradiation. The photocatalytic mechanism is elucidated based on the results of comprehensive experiments and characterizations. This study highlights a rational construction of amphiphilic photocatalysts and their application in organic/water interfacial photocatalytic reactions.

Flow-electrode capacitive separation of organic acid products and recovery of alkali cations after acidic CO2 electrolysis

Acidic CO2 electrolysis, enhanced by the introduction of alkali cations, presents a strategic approach for improving carbon efficiency compared to processes conducted in neutral and alkaline environments. However, a significant challenge arises from the dissolution of both organic acids and alkali cations in a strongly acidic feed stream, resulting in a considerable energy penalty for downstream separation. In this study, we investigate the feasibility of using flow-electrode capacitive deionization (FCDI) technology to separate organic acids and recover alkali cations from a strongly acidic feed stream (pH ~ 1). We show that organic acids, such as formic acid and acetic acid, are retained in molecular form in the separation chamber, achieving a rejection rate of over 90% under all conditions. Alkali cations, such as K+ and Cs+, migrate to the cathode chamber in ionic form, with their removal and recovery significantly influenced by their concentration and the pH of the feed stream, but responding differently to the types and concentrations of organic acids. The energy consumption for the removal and recovery of K+ is 4 to 8 times higher than for Cs+, and the charge efficiency is significantly influenced by the types of organic acid products and alkali cations. We conduct a series of electrochemical measurements and analyze the impedance spectroscopy, identifying that hindered mass transfer governed the electrode process. Our findings underscore the potential of FCDI as an advanced downstream separation technology for acidic electrocatalysis processes.

Mild one-pot production of glycerol carbonate from CO2 with separation from ionic liquid catalyst

Carbon capture and utilization stands as way forward in the minimization of CO2 emissions. It complements the search for clean and effective energy, as it is challenging to achieve zero to negative CO2 net emissions. The glycerol carbonate product opens a new strategy based on a double-residue approach (glycerol and CO2) to contribute, together with ionic liquids (ILs), drafting a new one-pot concept (intensified three phase reactor) at mild conditions and using homogeneous catalysts. In this work, the catalytic activity of [P666,14][Br] in the cycloaddition of CO2 to glycidol has been demonstrated to be highly effective under mild conditions of 45 °C and 5 bar. In addition, liquid–liquid extraction approach is found to be an efficient separation strategy for carbonate product and IL catalyst. 1-Decanol (DOH) is selected as efficient extracting solvent, due to its almost complete immiscibility with glycerol carbonate, as well as the high distribution ratio of the IL catalyst in DOH rich phase. It implies an easy product separation and, simultaneously, an easy catalyst recovery. A preliminary kinetic validation of the three-phase reactor performance has been properly described, enabling the intensified concept. Finally, combining COSMO/Aspen simulation and life cycle assessment (LCA) methodologies, low energy consumption (avoiding heating) and low GWP scenarios for the CO2 conversion process have been concluded. This work enables a new concept together with concluding the path to developing this CCU technology in the search of zero to negative CO2 emissions to sustainably capture and convert CO2 into value-added products.

Enhanced catalytic activity and reusability of sucrose phosphorylase@magnetic nanoparticles by surface-coating amorphous ZIF-67

Sucrose phosphorylase (SPase) is a highly efficient glycosyltransferase which has a wide range of substrate specificity and excellent application prospects in the cosmetics, food, and medicine fields. The application of free SPase is limited due to its high cost, poor stability and poor reusability. Immobilization of enzymes can solve these problems. In this study, SPase was firstly immobilized by magnetic nanoparticles (MNPs) and surface-coating amorphous ZIF-67 for enhancing catalytical activity and reusability. ZIF-67@SPase@MNPs with MNPs core and ZIF-67 shell was characterized by TEM, SEM, XRD, FT-IR and VSM. Compared with free SPase, the catalytic activity of ZIF-67@SPase@MNPs increased by 30%. Coated with amorphous ZIF-67, the immobilized enzyme retained 70% relative activity after 12 cycles and 80% relative activity after 15 days of storage. In addition, ZIF-67@SPase@MNPs had strong magnetic properties and the saturation magnetization was 52.07emu/g. Surface-coating amorphous ZIF-67 on SPase@MNPs is a promising method for immobilizing enzymes, which can improve catalytic activity and reusability, therefore showing great application potential in biocatalysts and product separation. It has a good application prospect in the production of high viscosity glycosides.

Exploration and multi performance evaluation of process intensification for separation of ethyl tert-butyl ether/ethanol from wastewater

Ethyl tert-butyl ether is a green gasoline additive that enhances fuel efficiency and can play an essential role in improving fuel performance. This study explored the separation of wastewater containing ethyl tert-butyl ether and ethanol by changing the pressure and adding reactions based on extractive distillation, using the synergistic effect of the entrainer, pressure, and chemical reaction. By utilizing coupling technology and process intensification concepts, developed a comprehensive series of intensified processes that have clarified the interaction mechanisms between the extractive distillation process (EDP), pressure swing extractive distillation process (PSEDP), and reactive extractive distillation process (REDP). Studying the separation and purification mechanisms of products and intermediates during the reaction process provides theoretical and practical support for optimizing chemical processes. Comparative analysis showed that the reactive extraction pressure swing distillation process (REPSDP) had preeminent economic and environmental benefits. The total annual cost of PSEDP, REDP, and REPSDP was reduced by 5.88 %, 1.68 %, and 10.08 %, respectively, compared with EDP. The gas emissions of PSEDP, REDP, REPSDP, and REPSDP with heat integration process (HI-REPSDP) are all lower than those of EDP. HI-REPSDP saves 47.59 % of gas emissions compared to EDP, highlighting its environmental benefits. HI-REPSDP has the best energy efficiency, reducing energy consumption by 47.58 % compared to EDP, significantly improving the energy utilization rate. It was found that the introduction of heat integration technology had a significant improvement effect. This research has crucial theoretical and practical value and provides guidance and reference for achieving a clean and efficient production process.

Molecularly imprinted composite membranes with the dual imprinted network for highly selective separation of acteoside

Acteoside (ACT) is the main active ingredient in phenylethanoid glycosides (PhGs) and it has anti-inflammatory, liver-protecting, and memory-enhancing functions. It remained a challenge to develop an imprinted membrane with high permselectivity for separation of ACT from PhGs. In this paper, ACT was used as a template molecule to design dual imprinted molecularly imprinted composite membranes (DIMICMs). The dual imprinted network structure was constructed and played a vital role in DIMICMs. On one hand, ACT imprinted network was formed on the surface of ACT-KH570/PDA/CMK-3@PVDF, and it can recognize and adsorb ACT. On the other hand, the imprinted filler ACT-KH570/PDA/CMK-3 was mixed with PVDF powder to construct the ACT imprinted network in the membrane, and the imprinted network can further recognize and accommodate the ACT. The dual imprinted network acted synergistically for dual recognition of ACT. The result showed that the DIMICMs had the high permselectivity (β = 14.61), selectivity (α = 4.64) and rebinding capacity (105.58 mg/g). The designed approach of DIMICM with a dual imprinted network provided a strategy for the separation of natural products.

Molecular Engineering of Poly(Ionic Liquid) for Direct and Continuous Production of Pure Formic Acid from Flue Gas.

Electrochemical CO2 reduction reaction (CO2RR) offers a promising approach to close the carbon cycle and reduce reliance on fossil fuels. However, traditional decoupled CO2RR processes involve energy-intensive CO2 capture, conversion, and product separation, which increases operational costs. Here, we report the development of a bismuth-poly(ionic liquid) (Bi-PIL) hybrid catalyst that exhibits exceptional electrocatalytic performance for CO2 conversion to formate. The Bi-PIL catalyst achieves over 90% Faradaic efficiency for formate over a wide potential range, even at low 15% v/v CO2 concentrations typical of industrial flue gas. The biphenyl in PIL backbone affords hydrophobicity while maintaining high ionic conductivity, effectively mitigating the flooding issues. The PIL layer plays a crucial role as a CO2 concentrator and co-catalyst that accelerates the CO2RR kinetics. Furthermore, we demonstrate the potential of Bi-PIL catalysts in a solid-state electrolyte (SSE) electrolyzer for the continuous and direct production of pure formic acid solutions from flue gas. Techno-economic analysis suggests that this integrated process can produce formic acid at a significantly reduced cost compared to the traditional decoupled approaches. This work presents a promising strategy to overcome the challenges associated with low-concentration CO2 utilization and streamline the production of valuable liquid fuels and chemicals from CO2.

Lithium recovery from an alumina electrolysis slag leaching solution with strong acidity: Separation of lithium-ion and production of battery grade lithium carbonate

Lithium (Li) with excellent physicochemical properties is widely used in modern industries. However, the shortage and depletion of Li resources has hindered the sustainable economic development. Li recovery from waste resource was an effective approach, in particular, alumina electrolysis slag is exemplified as Li riched solid waste. In this work, separation of Li from alumina electrolysis slag leaching solution (AESLS) via solvent extraction using bis(2-ethylhexyl) hydrogen phosphate (P204) system was explored. Effects of saponification degree, phase ratio, and reaction time on metal ions impurities and Li extraction were investigated. Operational parameters including extraction, scrubbing, saponification and precipitation were optimized. Results showed that the extraction efficiencies of Mg2+, Ca2+, Al3+, Fe3+ and Li+ were 100 %, 100 %, 99.99 %, 100 % and 20.71 %, respectively, under the optimal single extraction conditions. The loss of Li after scrubbing of loaded organic phase using hydrochloric acid was as low as 1.59 %. The P204 extraction process was proved to be a thermodynamic process with spontaneous entropy increase, and the extraction order of metal ions was Al3+ > Fe3+ > Ca2+ > Mg2+ > Li+ according to the extraction driving force (ΔC); The solvent-extracted ligand mechanism was elucidated by infrared spectroscopy and nuclear magnetic resonance. Additionally, battery-grade lithium carbonate was produced. Our study paves a new way for recovery of Li in AESLS.

Heterologous expression of bacterial tyrosinase and its applications in biological hair dyeing and DOPA modification of hydrolyzed silk fibroin

Tyrosinase is a copper-containing polyphenol oxidase widely applied in the food, cosmetics, pharmaceutical, and other industries. Currently, the production of commercial tyrosinase primarily relies on extraction from fungi, which has high costs, low purity, low specific activity, and poor stability. The objective of this study is to obtain highly expressed bacterial tyrosinase with potential for industrial applications. The bacterial tyrosinases from five different sources were heterologously expressed in Escherichia coli BL21(DE3), and the tyrosinases TyrBm and TyrVs derived from Bacillus megaterium and Verrucomicrobium spinosum were obtained with the enzyme activities of (16.1±0.2) U/mL and (48.6±0.9) U/mL, respectively. After protein purification, we compared the enzymatic properties of TyrBm and TyrVs, which revealed that TyrVs exhibited better thermal stability and higher substrate specificity than TyrBm. On the basis of characterizing TyrVs with high catalytic performance, we established a biological hair dyeing system based on TyrVs catalysis to achieve in-situ catalytic hair dyeing. The color washing fastness test measured the ∆E value less than 7.38±0.64 after simulated 14-day cleaning. To facilitate the rapid separation of catalytic products and enzymes, we successfully constructed an immobilized enzyme TyrVs-CipA dependent on self-assembly label CipA and applied this enzyme in the DOPA modification of hydrolyzed silk fibroin (HSF). The immobilized enzyme continuously catalyzed HSF for more than seven cycles, resulting in a single DOPA modification degree exceeding 70.00%. Further investigations demonstrated that DOPA modification enhances the scavenging activity of HSF towards DPPH and O2- radicals by 507.80% and 78.23%, respectively. This study provides a technical foundation for the development of environmentally friendly biological hair dye based on tyrosinase and biomaterials for tissue engineering.

Theoretical Study on the Mechanism of Ru(II)-Catalyzed Intermolecular [3 + 2] Annulation between o-Toluic Acid and 3,5-Bis(trifluoromethyl)benzaldehyde: Octahedral vs Trigonal Bipyramidal.

Density functional theory was utilized to investigate the mechanism of Ru(II)-catalyzed aromatic C-H activation and addition of aromatic aldehydes. The proposed catalytic cycle consists of C-H bond activation, aldehyde carbonyl insertion for C-C coupling, lactonization for the formation of the final product, product separation, and catalyst recovery. Our calculations suggest that Ru(OAc)2(PCy3) (referred to as CAT) is the most favorable active catalyst, facilitating the C-H bond activation to form a five-membered ring cycloruthenium intermediate (INT2). Subsequently, the aromatic aldehyde reactant 2a enters the Ru coordination sphere, accelerating the C-C coupling and lactonization for the formation of the final product. The involvement of acetate assists in the final product separation, while INT1 re-enters the Ru coordination sphere to initiate a new catalytic cycle. Utilizing the energetic span model, the apparent activation free energy barrier was computed to be 34.3 kcal mol-1 at 443 K. Furthermore, exploration of the reaction mechanism in the absence of phosphine ligands identified Ru(OAc)2(p-cymene) as the most favorable active catalyst. The derived apparent activation free energy barrier offers a comprehensive explanation for the experimentally observed yields. Additionally, we have examined the disparities between the octahedral and trigonal bipyramidal structures of the catalysts concerning their effects on the reaction mechanisms and apparent activation free energy barriers.