Model Reaction Research Articles

Microwave-Assisted Solvent- and Cu(I)-Free Sonogashira C-C Cross-Coupling Catalysed by Pd Ionanofluids

The microwave-assisted Sonogashira C-C cross-coupling reaction catalysed by Pd ionanofluids based on bis(trifluoromethane-sulfonyl)imide (NTf2) ionic liquids, [Cnmim][NTf2] (n = 4, 6 or 8), is described here. An organic solvent- and Cu(I)-free methodology running under very mild conditions was established by creating in situ catalysts from Pd(II) salts and [Cnmim][NTf2]. The microwave-irradiated catalytic systems quickly yielded almost quantitative conversions of 4-bromoanisole and phenylacetylene (model reaction) into the desired 1-methoxy-4-(phenylethynyl)benzene as a single product, and a good recyclability of the Pd ionanofluids.

Stagnant liquid layer as “Microreaction System” in submerged plasma Micro-Jet for formation of carbon quantum dots

This study aims to intensify reactivity via bespoke transient hydrodynamics in a plasma-activated three-phase catalyst system. Likewise, three-phase plasma systems in literature are not well designed, understood and commercially available. The synthesised N-doped carbon quantum dots, with application as fertilisers and wastewater treatment was evaluated as a model reaction. A plasma microjet was produced using a commercial plasma system, creating an almost flat, large interface covering a thin stagnant liquid layer with a catalyst bed underneath. In this hydrodynamic regime, plasma can penetrate the catalyst bed via the stagnant thin liquid film and polarise the plasma-liquid interface. The new process regime’s effectiveness is proven by the enhanced reaction rate achieved by raising liquid diffusivity toward the catalyst bed through solvent viscosity reduction. Results indicate that the reaction rate depends on the small surface area interacted with the plasma jet amid an excess of excited species, not the total gas–liquid interface area. The plasma process competes energetically with the best dielectric barrier discharge processes and uses less energy than microfluidic processing in chemical microreactors. High momentum transfer from the plasma jet to the liquid partly evaporates non-water additives, impacting process design and requiring reduction.

Microwave-enhanced preparation of finned-FER zeolites and their application in the skeletal isomerization of FAME

The skeletal isomerization of fatty acid methyl esters (FAME) is vital for producing branched-chain esters and is a great tool to improve the cold flow properties of biodiesel. Ferrierite (H-FER) zeolite is an effective catalyst for facilitating this reaction; however, its efficiency can be limited by site accessibility and pore structure. Thus, our research developed a novel method for producing finned-FER zeolites by a seed-mediated approach that applies microwave heating with H-FER as seeds. The main focus was to examine how varying synthesis conditions, particularly microwave heating time, influenced the physical and chemical properties of the produced zeolites; we showed that the optimized condition was achieved with 6 h of microwave heating, revealing well-defined finned crystals and improved characteristics. Finally, the study evaluated the catalytic performance of these finned-FER zeolites. The Friedel-Crafts alkylation reaction, serving as a model reaction, was employed to assess the performance of the materials. We also accessed the performance of these materials in the same reaction in the presence of triphenylphosphine, offering a deeper understanding of the real active sites and their accessibility. Furthermore, the isomerization reactions of methyl oleate were explored to evaluate the practical applicability of the synthesized zeolites. The results revealed that branched isomers exceeding 70 % yield were achieved at 89 % conversion for the best catalyst at a temperature of 250 °C and 20 bar of H2 for 6 h. Thus, this research proposes a more efficient method for synthesizing finned-FER zeolites and systematically analyzes their characteristics, highlighting potential improvements in catalytic efficiency and sustainability.

PEPICO analysis of catalytic reactor effluents towards quantitative isomer discrimination: DME conversion over a ZSM-5 zeolite.

The methanol-to-hydrocarbons (MTH) process involves the conversion of methanol, a C1 feedstock that can be produced from green sources, into hydrocarbons using shape-selective microporous acidic catalysts - zeolite and zeotypes. This reaction yields a complex mixture of species, some of which are highly reactive and/or present in several isomeric forms, posing significant challenges for effluent analysis. Conventional gas-phase chromatography (GC) is typically employed for the analysis of reaction products in laboratory flow reactors. However, GC is not suitable for the detection of highly reactive intermediates such as ketene or formaldehyde and is not suitable for kinetic studies under well defined low pressure conditions. Photoelectron-photoion coincidence (PEPICO) spectroscopy has emerged as a powerful analytical tool for unraveling complex compositions of catalytic effluents, but its availability is limited to a handful of facilities worldwide. Herein, PEPICO analysis of catalytic reactor effluents has been implemented at the FinEstBeAMS beamline of MAX IV Laboratory. The conversion of dimethyl ether (DME) on a zeolite catalyst (ZSM-5-MFI27) is used as a prototypical model reaction producing a wide distribution of hydrocarbon products. Since in zeolites methanol is quickly equilibrated with DME, this reaction can be used to probe vast sub-networks of the full MTH process, while eliminating or at least slowing down methanol-induced secondary reactions and catalyst deactivation. Quantitative discrimination of xylene isomers in the effluent stream is achieved by deconvoluting the coincidence photoelectron spectra.

Green and rational design of Ln4Zn2L2 heteromultimetallic complexes for mild and highly efficient CO2 conversion

Reasonable and high efficient utilization of carbon dioxide (CO2) has always been considered as a kind of green and sustainable development strategy. However, the efficient chemical conversion of CO2 into value-added products has been limited due to lack of efficient catalysts. Herein, two novel heterometallic hexanuclear complex catalysts (viz Nd4Zn2L2 (1) and Eu4Zn2L2 (2)) were designed and synthesized, which featuring unique hetero-multinuclear units. The heterometallic hexanuclear complex catalysts not only have multi-bimetallic catalytic sites (Ln3+ and Zn2+) which can absorb more molecules and be beneficial to the improvement of catalytic performance, but also have the potential to further expand the chemical fixation of CO2 with epoxides avoid the harsh reaction conditions. Using the synthesis of propylene carbonate (PC) by cycloaddition reaction of propylene oxide (PO) and CO2 as a model reaction, the as-prepared catalysts and catalytic system showed high turnover frequencies (TOFs) under the mild condition instead of harsh reaction conditions. More importantly, these catalysts can be reused to preserve the structure's integrity and retain their catalytic activity at the same level even after five rounds of catalysis. The excellent regeneration performance indicated that the as-prepared heterometallic hexanuclear complex catalysts can be reused many times. In addition, the catalytic system also exhibited a wide range of substrates for epoxide. These results predict that the proposed heterometallic hexanuclear complex catalysts and catalytic system have great potential toward CO2 adsorption and catalytic conversion. This work may build up a new synthetic route for tailoring more new heterometallic complex catalysts with excellent catalytic activity and applied in various fields of application.

Research on the design and application of efficient catalysts based on interfacial chemistry: Molecular catalysts in gas-liquid mixed systems

Major challenges existing in the photocatalytic gas-liquid mixing system model include the mass transfer limit at the gas-liquid interface and the depth of light penetration. For this purpose, amphiphilic molecular catalysts were prepared by monovacancy phosphomolybdate modified by propyltrimethoxysilane. It is also used as a photocatalyst in the model reaction (molecular oxygen oxidation of aromatic alcohol). The amphiphilic molecular catalyst in the reaction is similar to surfactant behavior, not only can adsorb in the gas-liquid interface, ensure the direct contact between oxygen, catalyst and reactants, improve the efficiency of mass transfer, and also reduce the surface tension of aromatic alcohol, gas-liquid-solid three-phase system into foam system. The formed foam system amplifies the interface area of the reaction, enhances the light penetration depth and significantly promotes the reaction rate. The insights gained from our study provide a new perspective on the design of photocatalysis in a gas-liquid hybrid system.

Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C32) Polycyclic Aromatic Hydrocarbons

AbstractIn this work, an efficient and generally applicable scheme for the automatic generation of the minimal set of independent model reactions to be used for the calculation of enthalpies of formation is presented. A post‐processing procedure targeting the selection of the most suitable model reactions by assigning them larger weights is suggested. The developed computational protocol exploiting high‐level ab initio calculations and accurate reference enthalpies of formation retrieved from the Active Thermochemical Tables reproduces with chemical accuracy well‐established enthalpies of formation of 15 relatively small (C10–C24) polycyclic aromatic hydrocarbons (PAHs). A promising alternative single‐reaction strategy encompassing all reference species is outlined. Both methods are then applied to predict for the set of 43 larger (C32) PAHs, and revealed significant deviation (Mean Unsigned Error, MUE = 23.2 kJ mol−1) compared to the earlier theoretical results obtained from B3LYP calculations with subsequent group‐based empirical corrections. In the absence of the experimental data, these evaluations of are expected to be more realistic as the approach employed in this work demonstrated better performance on the benchmarking set of 15 smaller PAHs with the MUE of 1.3–1.5 versus 6.2 kJ mol−1.

Structural insight into palladium-nickel clusters over mordenite zeolite for carbene-insertion reaction

The advancement of heterogeneous catalysts incorporating metal clusters in the nanometric size range has garnered significant attention due to their extraordinary catalytic activity and selectivity. The detailed characterization and understanding of the atomic structure of these metal clusters within catalysts is crucial for elucidating the underlying reaction mechanisms. In the present study, a distinctive three-atom PdNi cluster, characterized by two Pd atoms at terminal positions and a central Ni atom, was synthesized over mordenite zeolite. The presence of atomic PdNi clusters within the eight-membered ring side pocket area was confirmed by multiple advanced analytical techniques, including magic-angle spinning nuclear magnetic resonance spectroscopy, synchrotron X-ray powder diffraction, extended X-ray absorption fine structure spectroscopy, and high-angle annular dark-field scanning transmission electron microscopy. The catalytic activity of the confined active species was examined by the carbene-mediated reactions of ethyl-2-diazoacetate to ethyl-2-methoxyacetate as a model reaction. Compared to the Pd-mordenite and Ni-mordenite, the PdNi-mordenite catalyst incorporates a PdNi cluster, which demonstrates a superior performance, achieving 100% conversion and high selectivity under the same reaction conditions. Our study elucidates the potential of constructing bimetallic clusters in zeolites, providing valuable insights for developing new heterogeneous catalysts applicable to a wide range of catalytic processes.

Enhanced Hydrogen Peroxide Decomposition in a Continuous-Flow Reactor over Immobilized Catalase with PAES-C.

Due to the specificity, high efficiency, and gentleness of enzyme catalysis, the industrial utilization of enzymes has attracted more and more attention. Immobilized enzymes can be recovered/recycled easily compared to their free forms. The primary benefit of immobilization is protection of the enzymes from harsh environmental conditions (e.g., elevated temperatures, extreme pH values, etc.). In this paper, catalase was successfully immobilized in a poly(aryl ether sulfone) carrier (PAES-C) with tunable pore structure as well as carboxylic acid side chains. Moreover, immobilization factors like temperature, time, and free-enzyme dosage were optimized to maximize the value of the carrier and enzyme. Compared with free enzyme, the immobilized-enzyme exhibited higher enzymatic activity (188.75 U g-1, at 30 °C and pH 7) and better thermal stability (at 60 °C). The adsorption capacity of enzyme protein per unit mass carrier was 4.685 mg. Hydrogen peroxide decomposition carried out in a continuous-flow reactor was selected as a model reaction to investigate the performance of immobilized catalase. Immobilized-enzymes showed a higher conversion rate (90% at 8 mL/min, 1 h and 0.2 g) compared to intermittent operation. In addition, PAES-C has been synthesized using dichlorodiphenyl sulfone and the renewable resource bisphenolic acid, which meets the requirements of green chemistry. These results suggest that PAES-C as a carrier for immobilized catalase could improve the catalytic activity and stability of catalase, simplify the separation of enzymes, and exhibit good stability and reusability.

Joyful Learning Model for Javanese Speech Levels Course

As one of Indonesia’s cultural heritages, regional languages, including Javanese, need to be preserved. The cultural richness of Javanese includes the politeness and manners values, as reflected in the so-called unggah-ungguh (speech levels). While it is taught as a course in the country’s 12-year mandatory education, the teaching and learning process still follows the traditional, less appealing model. This research aims to create a Javanese speech levels learning model based on joyful learning. The model was both innovative and entertaining. The research used R&D ADDIE design with the following steps: analysis, designing, development, implementation, and evaluation. The model was developed based on two philosophies: progressivism and analytic philosophy. Syntagmatic, social system, support system, reaction principle, instructional impact, and accompaniment impact served as the model's components. Orientation, presentation of material, explanation of how to play, playing vocabulary, playing sentences, dialogue, assessment, and reflection comprised the syntagmatic model. The principles of joyful learning and the norms of honing, loving, and nurturing are included in the model social system. The model reaction principle included the teacher serving as a facilitator, planner, and assessor. Tools, media, and learning resources are all part of the model support system. Some of the instructional effects were increased Javanese vocabulary, fun learning activities, and some impacts of model accompaniment, including increased emotional sharpness, imagination, and cooperation.

Water-soluble polymeric probe with tryptophan pendants for formaldehyde sensing

Formaldehyde (FA) is a grade-I carcinogen and the most reactive aldehyde in the carbonyl family, posing substantial health hazards. Herein, a water-soluble polymeric probe with side-chain tryptophan pendants is proposed that relies on an FA-induced Pictet-Spengler reaction for FA sensing in an aqueous medium. The polymeric probe shows cyan fluorescence in an aqueous medium after the interaction with FA due to the formation of a β-carboline derivative, confirmed by high-resolution mass spectrum analysis of the product from the model reaction between tryptophan methyl ester and FA. The copolymer’s sensitivity to FA in aqueous solutions at the nanomolar level is estimated using the fluorescence titration method, where ∼20-fold enhancement in fluorescence intensity is observed within 2 min when 200 µM FA is added to the aqueous solution of the copolymer. The probe can selectively detect FA using colorimetric and fluorometric methods with a detection limit as low as 25 nM. The FA-sensing mechanism is studied from the model reaction of tryptophan methyl ester (TME) with FA, and density functional theory (DFT).

The Influence of Metal Impurities on NiOOH Electrocatalytic Activity in the Oxygen Evolution Reaction

AbstractThe energy transition and the implementation of new electrochemical technologies will result in an increased reliance on critical raw materials for electrodes. Their large‐scale application will ultimately mean working with lower grade materials. Here we study the influence of metal impurities on nickel foam electrocatalysts. We do this by electrodepositing known amounts of first‐row transition metals (Cu, Cr, Mn, Fe, Co and Ni) on nickel foam and studying their performance in the oxygen evolution reaction (OER) as a model reaction. The electrodes’ performance is studied using cyclic voltammetry (CV), linear sweep voltammetry (LSV), Tafel analysis, stepwise chronoamperometry (CA) and electrochemical impedance spectroscopy (EIS). Combining these results with microscopy analysis, we show that even small amounts of transition‐metal impurities have profound effects on the catalytic performance of nickel electrodes. The changes affect the OER onset potential (the energy that the system requires to convert OH– to O2) and the Tafel slope of each electrode (the electrode's initial activity in the OER onset region). Our results highlight the implications of such impurities on electrode design and future large‐scale application.

Superhydrophobic biochars as catalysts for efficient hydrogen transfer in N-heterocycles and nitrobenzene reactions

The heteroatom-doped carbon nanomaterials can be the active catalysts in hydrogen transfer reactions, however, carbon-catalyzed hydrogen transfer processes in the absence of additives and cocatalysts have been rarely described. Herein, functional biochar catalysts (FBCs) were successfully fabricated from wheat straw by a simple scalable two-step strategy via reconstructing the catalytic active sites in carbon precursors and subsequently controlled carbonization. The characterization of FBCs was discussed with regard to morphologic structures, chemical constitutions and performance, revealing that the high hydrophobicity is beneficial for obtaining high activity. Wherein the optimized FBC-850 catalyst exhibited high activity and durability toward the reaction of N-heterocycles and nitrobenzene in the aqueous systems due to the synergistic effects that were attributed to the external superhydrophobicity, internal capillary repulsion and hydrogen transfer property, eliminating the need for additional co-catalysts or additives. In the model reaction, the yields of quinoline and aniline were respectively achieved at 92% and 90%. Furthermore, the encapsulated quinone units as the active sites in FBC-850 formed the bipyramidal structure, enabling the hydrogen transfer process through a cyclical hydrogen exchange, which was proved from kinetic studies combined with spectral characterization and theoretical calculation. In addition, a possible reaction mechanism was proposed based on the observation of key intermediates and DFT calculations, also providing a rationale for the existing active site structures.

Tuning Coordination in ZIF-67 Through the Solid-State Thermal Synthesis for Balancing Structural Stability and Catalytic Reactivity.

Tailor-made unsaturated coordination of metal ions or organic linkers in zeolitic imidazole frameworks (ZIFs) has great potential in tuning the ZIFs' properties and reactivity for their applications. Taking advantage of the solid-state thermal (SST) method as a facile and eco-friendly synthesis method, the rational coordination of metal ions with imidazole ligands in ZIF-67 through the SST method is investigated. The rational precursor ratio (metal-to-ligand source) under the solvent-free SST method emerges as a perfect strategy to tune the coordinately unsaturated sites within the ZIF-67 frameworks. Different analysis techniques, computational methods (DFT), and catalytic model reactions examine unsaturated coordination in ZIF-67 materials (defect structures). The unsaturated coordination provides unique characteristic properties on materials with excellent catalytic performance. However, the higher reactive properties are negotiated with weaker structural stability on materials. In addition, the post-SST approach is applied to enable rational coordination and modify the pristine ZIF-67 materials. The post-SST method rearranges and modifies coordination in the framework of materials. These findings are crucial to understanding the role of the uncoordinated degree to balance with structural stability based on ZIF-67, which is critical for effective heterogeneous catalysts.

Synthesis, Characterization, and Optimization of Novel Furan-ring Fused Chalcones via Radical Cyclization of α,β-Unsaturated Ketones and Cyclic Ketone

Abstract: Novel Furan-ring Fused Chalcones (FFC) were synthesized using a radical cyclization reaction of α,β-unsaturated ketones with cyclic ketone as the model reaction to attain this goal. In this study, traditional and microwave-assisted methods for the efficient and cost-effective synthesis of furan-ring fused chalcones in mild reaction conditions are compared and optimized. The goal is to develop a reliable and adaptable synthetic technique that may be used to produce these useful chalcone derivatives quickly and effectively. The optimal experimental conditions for these reactions were carefully determined using two independent methodologies: conventional (Method A) and microwave (Method B). The results indicated that the proposed method B could be used effectively in the future to synthesize novel furans with short reaction times and acceptable yields (87-94 %), and products were purified by column chromatography and preparative thin layer chromatography (PTLC). All new compounds were characterized by 1H-NMR, 13C-NMR, LC-MS, and elemental analyses.

The piezoelectric catalysis effect of tourmalines in the degradation of organic pollutants

The discovery of the piezoelectricity of tourmalines has been reported over three decades, but very few studies exploring the piezoelectric catalysis effect of tourmalines. Herein, the piezoelectric catalysis effect of iron-based and lithium-based tourmalines (Fe-TM and Li-TM) was studied through the degradation of Rhodamine B (RhB) and p-nitrophenol (PNP) in aqueous solution as model reaction in tourmaline/ultrasound system. In ultrasonic condition, the obvious degradation of RhB and PNP was observed and confirmed stemming from the piezoelectric catalysis effect of Fe-TM and Li-TM. Fe-TM was found to have higher surface voltage (560–590 mV) and a higher piezoelectric coefficient of 9.5 pC/N, compared to Li-TM (surface voltage: 410–450 mV; piezoelectric coefficient: 6.7 pC/N). Accordingly, high and stable piezoelectric catalysis activity was observed on Fe-TM in the degradation of RhB and PNP. Through annealing at 800 ℃ in air, Fe-TM can be converted from buergerite tourmaline into foitite tourmaline, and the piezoelectric catalysis activity was basically unchanged. In tourmaline/ultrasound system, the degradation of RhB and PNP was mainly initiated by •OH that be produced from the oxidation of water with the piezoelectric potential of tourmalines. The present work observes and confirms the piezoelectric catalysis effect of tourmalines, which could inspire the new applications and understanding of tourmalines.

Synthesis of a Family of Pd(II) Complexes Using Pyridyl-Ketone Ligands: Crystal Structure, Thermal, Physicochemical, XRD/HSA, Docking, and Heck Reaction Application.

Four Pd(II) complexes, (dpk)PdCl2 (complex-1), and (dpk)Pd(OAc)2 (complex-2) have been prepared using di(2-pyridyl) ketone as the chelate ligand (dpk). The (dpk·EtOH)PdCl2 (complex-3) and (dpk·EtOH)Pd(OAc)2 (complex-4) were synthesized by selectively introducing complex-1 and complex-2 to an EtOH in situ nucleophilic addition reaction on the O=C of the dpk ligand, respectively. All complexes were characterized using CHN-EA, UV-vis, FT-IR, FAB-MS, EDX, TGA, and NMR physicochemical tools. The XRD-crystallography technique was employed to ascertain the structure of complex-3. The analysis revealed a monoclinic/P21/c crystal system characterized by a square planar structure oriented in the cis direction around the Pd center. Several C-H···Cl and O-H···O H-bonds constructing 2D-S12 and S7 synthons were confirmed via XRD/HSA interactions. The influence of EtOH addition to the O=C group of dpk in (dpk)PdCl2 was documented by using UV-vis/FT-IR spectra and TGA analysis. As catalysts, all complexes have demonstrated a notable catalytic function in the Heck reaction, resulting in a high yield under gentle conditions using iodobenzene and methyl acrylate as model reactions. Moreover, the complex-1 and complex-3 docking activity was evaluated against 1BNA-DNA.

Knoevenagel C═C Metathesis Enabled Glassy Vitrimers with High Rigidity, Toughness, and Malleability.

Thermosets, characterized by their permanent cross-linked networks, present significant challenges in recyclability and brittleness. In this work, we explore a polarized Knoevenagel C═C metathesis reaction for the development of rigid yet tough and malleable thermosets. Initial investigation on small molecule model reactions reveals the feasibility of conducting the base-catalyzed C═C metathesis reaction in a solvent-free environment. Subsequently, thermosetting poly(α-cyanocinnamate)s (PCCs) were synthesized via Knoevenagel condensation between a triarm cyanoacetate star and a dialdehyde. The thermal and mechanical properties of the developed PCCs can be easily modulated by altering the structure of the dialdehyde. Remarkably, the introduction of ether groups into the PCC leads to a combination of high rigidity and toughness with Young's modulus of ∼1590 MPa, an elongation at break of ∼79%, and a toughness reaching ∼30 MJ m3. These values are competitive to traditional thermosets, in Young's modulus but far exceed them in ductility and toughness. Moreover, the C═C metathesis facilitates stress relaxation within the bulk polymer networks, thus rendering PCCs excellent malleability and reprocessability. This work overcomes the traditional limitations of thermosets, introducing groundbreaking insights for the design of rigid yet tough and malleable thermosets, and contributing significantly to the sustainability of materials.

Catalytic activity of TiO2 nanoparticles in cyclization reactions for pyrazolone formation: DNA binding analysis via spectroscopy, X-ray crystallography, and molecular docking

This method of sustainable synthesis utilizes a range of aromatic/heterocyclic aldehydes, phenylhydrazine, and ethyl acetoacetates. The TiO2 nanoparticle catalyst facilitates cyclization reactions, yielding pyrazolone derivatives with exceptional efficiency (95–97 %) under reflux conditions at 80 °C. The current method achieves high yields of the corresponding cyclo-products in a short reaction time. A variety of physicochemical methods were employed to ascertain the chemical characteristics and structure of the synthesized heterocycles, and the geometrical structure of the well-crystallized compound (Z)-4-((5-bromofuran-2-yl)methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one was characterized by the use of single-crystal X-ray diffraction measurement. The morphology and elemental composition of TiO2 nanoparticles were examined using SEM/EDX before and after the model reaction. A drop in the Ti (titanium) signal following the reaction indicates surface alterations. The present process provides a new and improved synthesis process for the formation of pyrazolones that is more convenient, well organized in terms of good yields, a simple handling procedure, a short reaction time, and user-friendliness compared to other surviving procedures. One of the synthesized compounds, (Z)-4-((5-bromofuran-2-yl)methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (2), exhibited significant DNA binding activity. This was further confirmed by a molecular docking study, which revealed a binding energy of −7.2 kcal/mol, and by analyzing the mode of interaction.

Heat and Mass Transfer Model for a Counter-Flow Moving Packed-Bed Oxidation Reactor/Heat Exchanger

Abstract Particle-based thermochemical energy storage (TCES) through metal oxide redox cycling is advantageous compared to traditional sensible and latent heat storage (SHS and LHS) due to its higher operating temperature and energy density, and the capability for long-duration storage. However, overall system performance also depends on the efficiency of the particle-to-working fluid heat exchangers (HXs). Moving packed-bed particle-to-supercritical CO2 (sCO2) HXs have been extensively studied in SHS systems. Integrating the oxidation reactor (OR) for discharging with a particle-to-sCO2 HX is a natural choice, for which detailed analysis is needed for OR/HX design and operation. In this work, a 2D continuum heat and mass transfer model coupling transport phenomena and reaction kinetics is developed for a shell-and-plate moving-bed OR/HX. For the baseline design, the model predicted ∼75% particle bed extent of oxidation at the channel exit, yielding a total heat transfer rate of 16.71 kW for 1.0 m2 heat transfer area per channel, while the same design with inert particles (SHS only) gives only 4.62 kW. A parametric study was also conducted to evaluate the effects of particle, air, and sCO2 flowrates, channel height and width, and average particle diameters. It is found that the respective heat transfer rate and sCO2 outlet temperature can approach ∼25 kW and >1000 °C for optimized designs for the OR/HX. The present model will be valuable for further OR/HX design, scale-up, and optimization of operating conditions.