Reactant Conversion Research Articles

Transient operating strategies for solar heat supported solid oxide electrolysis systems for hydrogen production

Considering the transformation of the energy system, there are two main challenges. First, efficient and cost competitive longterm energy storage on a large scale. Second, making renewable energy accessible for hard-to-electrify sectors like transport and heavy industry. Converting renewable electricity into green hydrogen in Solid Oxide Electrolysis Cells (SOEC) is considered a viable solution for both challenges. Besides the superior efficiency, SOEC offer the possibility to supply part of the energy demand by industrial waste heat or by renewable sources, such as solar thermal energy. The SOEC technology is mature but the integration within large systems and coupling with up- and downstream processes still requires research to be done on the SOEC's transient behaviour as well as identifying safe and efficient operating strategies. In this contribution, a solar-SOEC coupled system concept analysed for its capability to cope with fluctuations in solar irradiance. Different operating parameters, namely current, feed gas temperature and reactant conversion, are varied. Results show the effects on the SOEC. Additionally, an improved operating strategy for a fluctuating scenario of two hours of overcast is presented. An exergy efficiency increase of about 4% could be achieved in comparison to a reference strategy.

Preparation of functionalised tetrahydropyrans catalysed by isoreticular zeolites

Synthetic organic chemistry targets functionalised tetrahydropyrans (THP) for their large number of biologically active compounds. However, synthetic routes for THPs commonly require multiple, time-consuming steps and/or expensive and environmentally unfriendly catalysts. In this context, we tested zeolites as inexpensive, eco-friendly, thermostable, shape-selective, and industrially relevant catalysts for THP synthesis. Herein, we report the synthesis of 2-phenyltetrahydropyran by (E)-5-phenylpent-4-en-1-ol cyclisation over a set of isoreticular IPC-n zeolites prepared by Assembly-Disassembly-Organisation-Reassembly (ADOR) transformation from a UTL parent material and over commercially available H-BEA catalysts. The results showed that, regardless of zeolite structure, the cyclisation reaction favours the formation of 2-phenyltetrahydropyran as the main product and that reactant conversion and kinetics depend on the total number of acid sites. By contrast, textural properties do not significantly affect conversion or selectivity. Thus, our approach illustrates a facile, inexpensive, and environmentally friendly method for the synthesis of tetrahydropyrans by cyclisation reaction using zeolites as catalysts.

Stable Engineered Trimetallic Oxide Scaffold as a Catalyst for Enhanced Solvent-Free Conversion of CO2 into Value-Added Products

This work demonstrates the development of mesoporous trimetallic oxide scaffolds (TOSs) as heterogeneous catalysts for the solvent-free transformation of CO2 into various value-added products. The TOS catalyst was prepared using a solution-combustion protocol as a time- and energy-saving method using cobalt, magnesium, and cerium metal nitrate salts as precursors and ethylene glycol as the fuel system and compared with their monometallic counterparts. Characterization suggested strong metal–metal and metal–oxygen interactions in the 3D-interconnected hierarchical porous network, which resulted in substantial alteration in the electronic, structural, and physicochemical properties. This resulted in an appreciable surface area, acid–base cooperative sites, and a larger pore volume in the catalyst. Thereafter, the CoMgCe-TOS catalyst was first used for the solvent-free cyclization of o-phenylenediamines and CO2 to produce benzimidazoles. In the presence of dimethylamine borane as a reductant, benzimidazoles were obtained in 94% yield at 100 °C under pressurized conditions, along with good recyclability for 12 cycles. It was established that selectivity toward benzimidazole improved upon the incorporation of basic metals (Mg and Ce), with Co aiding in the formation of cooperative Lewis acid–base sites. A plausible mechanism was also predicted, wherein the overall conversion of reactants for the N-formylation step was influenced by the number and strength of basic sites, and the cyclization step for selectively obtaining benzimidazole was affected by the acidic site strength. Besides the production of benzimidazole, the catalyst was also highly active for the synthesis of cyclic carbonates using epoxides and CO2 under optimized reaction conditions. This work therefore provides a new and greener route for the synthesis of benzimidazoles and organic carbonates, which can be easily adapted for scale-up applications.

Reactant conversion-intercalation strategy toward interlayer-expanded MoS2 microflowers with superior supercapacitor performance.

In order to avoid the complicated control and fussy procedure associated with foreign species and templates in conventional synthesis strategies, a simple reactant conversion-intercalation strategy is developed to synthesize interlayer-expanded MoS2 (E-MoS2) by employing ammonium thiocyanate converted from a thiourea reactant as intercalator. In this strategy, the thiourea plays a bifunctionality role as reactant and intercalator precursor to ensure in situ embedding into the interlayers of MoS2 to expand the interlayer spacing. The optimal E-MoS2 obtained presents superior supercapacitor performance with a specific capacity of 246.8 F g-1 at 0.5 A g-1 in 1 M Na2SO4 electrolyte in a three-electrode system, outperforming pristine MoS2 prepared by a conventional hydrothermal method (42.5 F g-1 at 0.5 A g-1). Furthermore, a symmetric supercapacitor based on an E-MoS2 electrode delivers a high specific capacity of 261.3 F g-1 and energy density of 13.3 W h kg-1 at 0.5 A g-1, and excellent cycling life with 81.7% capacity retention after 3000 cycles at 2 A g-1. Density functional theory calculations reveal that the NH4+ and SCN- can be effectively adsorbed on the surface to be inserted into the interlayers during the growth of MoS2, resulting in an expanded interlayer spacing of 9.4 Å, and the favorable electrochemical performance stems from the large Na+ adsorption capacitance and low diffusion barrier of the E-MoS2. This work offers a novel intercalation strategy that may be generally applicable to other layer-structured materials, shedding some light on the development of high-performance electrode materials via interface engineering for energy applications.

Induction heating enables efficient heterogeneous catalytic reactions over superparamagnetic nanocatalysts

Most catalytic processes are achieved by heating the whole reaction systems including the entire reactor, substrate and solvent, which leads to energy loss and obvious heat transfer limits. In this study, induction heating was employed to boost the catalytic Suzuki-Miyaura cross-coupling reactions by using conductive superparamagnetic microspheres with loaded Pd nanoparticles as heterogeneous catalysts. It was found that, at the same apparent reaction temperatures, the reactions by adopting the induction heating all exhibit better catalytic performance with higher conversion and yield, as compared to the reactions using conventional joule heating. The improvement is mainly attributed to the localized heating effect endowed by high efficiency of the heat transfer from the heat source to catalytic sites, which dissipates the electromagnetic energy through Néel relaxation mechanism. Moreover, it has be found that the reactions have been largely accelerated, resulting in much shorter reaction time required to approach a given value of reactant conversion. These results indicate that the unique heating method based on the superparamagnetic nanomaterials as both the inductive component and catalyst support holds a promising application for fast and efficient heterogeneous catalytic process, and exhibits potential for improving energy transfer efficiency and reducing the side reactions attributed to the uneven temperature profile.

Design and assessment of a new helical fixed bed type CO2 methanation reactor

In the present study, new designs of helical methane/natural gas reactors are proposed. The reactor harnesses the Sabatier reaction, in which CO2 reacts with H2 gas to produce methane. The CO2 and H2 used within the reactor can be produced through biomass gasification and electrolysis, thereby making the process renewable. The study develops three models with three diameters (0.0254 m, 0.0318 m, and 0.0381 m) and the same volume (0.001 m3). The helical methane reactor design can be optimized by varying specific parameters, such as the reactor inlet temperature, cooling temperature and inlet pressure. Most notably, the reactor model with a diameter of 0.0381 m can produce a reactant conversion and a yield of 75% and 87%, respectively. Additionally, the model having a cross-sectional diameter of 0.0254 m is capable of being cooled most effectively when a coolant temperature of 200 °C is considered.

Mechanism study on gliding arc (GA) plasma reforming: Unraveling the decisive role of CH4/CO2 ratio in the dry reforming reaction

AbstractAiming at understanding the role of CH4/CO2 ratio on gliding arc (GA)‐based dry reforming of methane (GA‐DRM), the GA‐DRM at CH4/CO2 ratio range of 0.11 to 1 was studied with kinetics simulation. The radicals of H, OH, and CH3 are identified as the main reactive species to induce the reactant conversion and product formation in GA‐DRM. The increase of CH4/CO2 raises the concentrations of H and CH3 and reduces the OH concentration. Subsequently, the CH4/CO2 ratio regulates the main reaction routes of GA‐DRM. The dehydrogenation coupling reaction enhances with CH4/CO2 and thus raises the selectivities of C2 hydrocarbons. The OH‐induced reactions for OH to H2O weaken with CH4/CO2, thereby increasing the H2 selectivity.

Catalyst-free activation of CH4 and air into platform chemicals and H2 using parametrized nanosecond pulsed plasma

The CH4 valorization process has attracted enormous research attention in recent years because of its essential role in carbon-based chemical synthesis and renewable energy production. Herein, we report a promising plasma approach for the catalyst-free partial oxidation of CH4 into hydrogen and value-added oxygenates (e.g., alcohol, acetic acid, and aldehydes) using a parameterized dielectric barrier discharge, achieving the maximum H2 selectivity (46.3 %) and total liquid selectivity (76.8 %) under different operating conditions. Experimental results show that the ratios of air and Ar are the main factors to control oxidation depth and the selectivity of liquids. The pulsed parameters determine the average discharge power and electron-induced exaction process, simultaneously affecting the reactant conversion and the gaseous/aqueous product distribution. It is noted that the proper CH4/air/Ar ratio would greatly improve the energy efficiency of H2 (476.5 mmol/kW h) and CH3OH (503.6 mmol/kW h), the H2O2 addition would significantly promote the CH3OH selectivity (39.1%). Comprehensive electrical and optical diagnostics reveal that the regulation of pulse rising and falling times dominates the transient oxidizing specie generation and energy-transfer process by tuning discharge characteristics, and the possible reaction mechanism is proposed. This work provides new insights into the regulating strategy and contribution of process parameter for optimizing the selective CH4 conversion to renewable energy and chemicals.

Design and analysis of reactive distillation for the production of isopropyl myristate

This work explains the production of isopropyl myristate (IPM), an ester formed from the esterification reaction of myristic acid and isopropyl alcohol in a reactive-distillation column. The design of the column has been done to achieve a dual process objective of achieving product purity of 99% and reactant conversion (99%) to produce 1000 kg/hr IPM at 30°C and about 1 bar pressure conditions existing within the column. The reboiler duty comes to be 190 kW against the condenser duty of 160 kW when an entrainer, cyclohexane at 1975 kg/hr is used, which can be reduced by employing two columns. The nonlinear quaternary system is solved using NRTL thermodynamic package, and the reactive distillation column is designed. The IMC-PID-based temperature controller has been designed for a closed-loop structure to achieve safe operation and desired dynamic control behavior and simulated by using MATLAB. The column has been stable under both steady-state and dynamic conditions by stabilizing the non-linear performance of the column by the controllers. The process integration of the reactor and separator into one column has minimized a process plant's operating and investment cost.

Photo-Assisted Catalytic CO2 Hydrogenation to CO with Nearly 100% Selectivity over Rh/TiO2 Catalysts

Photo-assisted catalytic CO2 hydrogenation represents a promising route to convert CO2 into value-added chemicals under mild conditions, but challenges remain in the design and development of highly active and selective catalysts. Herein, we synthesized highly efficient catalysts comprising Rh nanoparticles supported on TiO2 nanosheets for photo-assisted catalytic CO2 hydrogenation, which achieved a high CO production rate of 20.6 mmol gcat–1 h–1 (5.15 mol gRh–1 h–1) with nearly 100 % selectivity and excellent stability at 250 °C under light irradiation, outperforming most reported metal-based catalysts. X-ray photoelectron spectroscopy revealed that the electrons transfer from Rh nanoparticles to TiO2, hinting a strong interaction between Rh and the TiO2 support. Under illumination, the accumulated hot electrons on TiO2 surfaces could effectively promote the activation of CO2 molecules. In situ diffuse reflectance infrared Fourier transform spectroscopy results revealed that formate was the critical intermediate in the reverse water–gas shift reaction process, and light irradiation could effectively facilitate the activation and conversion of reactants and intermediate species, thereby improving CO production. This work provides a new strategy for the integration of solar and thermal energy for an efficient RWGS reaction under mild conditions.

Bimetallic PdFe catalysts in hydrodechlorination of diclofenac: Influence of support nature, metal deposition sequence and reduction condition

Monometallic palladium and bimetallic palladium-iron catalysts (1 wt% Pd, 10 wt% Fe) were prepared by sequential (denoted as “-s”) and co- (denoted as “-c“) impregnation of alumina and silica – zirconia (ZS) supports with metal nitrates. After reduction with H2 at 320 and 30 °C the catalysts were tested in hydrodechlorination of diclofenac in water at 30 °C in batch and flow-type reactors. The alumina-supported catalysts were more active than the ZS-supported ones, while the bimetallic catalysts were more efficient than the monometallic Pd ones. The co-impregnated bimetallic catalysts showed higher efficiencies than the catalysts prepared by the sequential deposition of metals. Pd/Al2O3 and PdFe/Al2O3-c provided the same rate of DCF conversion in the batch reactor after both types of preliminary reduction, opening the way for energy saving. The catalysts were studied by XRD, TEM, SEM-EDX, low-temperature N2 physisorption, Mössbauer spectroscopy, DRIFT-CO and by XPS after in situ reduction at 320 °C and ex-situ reduction at 30 °C. The improvements in catalyst efficiency resulted from wider pores, formation of PdFe alloys or Pd-Fe-Ox species on the surface, high Pd0/Pd2+ ratio, low extent of Pd encapsulation with the support and especially its coordinately unsaturated sites. The encapsulation degree was the lowest in the co-impregnated catalysts.

Iron-containing carriers stimulate nitrogen conversions in one-stage reactors treating N-rich digester supernatant

Iron incorporation in biomass carriers (0%, 1%, 5%, and 10% of carrier weight) at nitrogen loading rates (NLR) from 0.08 to 0.30 g/(g MLVSS·d) was tested during the treatment of nitrogen-rich digester supernatant in one-stage reactors, in which hybrid biomass (suspended/attached) was inhabited by ammonia-oxidizing bacteria, Anammox bacteria, and denitrifiers. The Anammox process dominated at the highest NLR and increased the volumetric nitrogen removal rate to about 500 g/(m3·d). Total microbial composition was most strongly affected by NLR, however, Anammox bacteria abundance was also affected by the iron content. These bacteria predominated in reactors with 5%-iron carriers, which ensured the highest nitrogen removal efficiency (up to 75%) and kinetics: the average ammonium removal rate was at least 40% higher than in the reactor without iron. The presence of 10%-iron carriers in the reactor inhibited the ammonium oxidation rate; an increase in ammonium removal rate with increasing initial ammonium concentration was the lowest. The contribution of Anammox to nitrogen removal was demonstrated by the simultaneous increase in biomass heme c content to about 0.1 µmol/mg protein along with increasing iron content to 5% and NLR. The incorporation of iron into the carrier structure allowed for a long-term release of mostly ferrous iron to the supernatant, thus accelerating its treatment.

Trans-level multi-scale simulation of porous catalytic systems: Bridging reaction kinetics and reactor performance

Multi-scale porous structures inside and/or between the catalyst pellets or particles are found in many chemical processes, where strong coupling of reaction and transport results in complex apparent reaction kinetics influential to the reactor performance. Traditional continuum-based porous media models and simulation methods can hardly describe such structures and their scale effects faithfully. A trans-level multi-scale discrete computational framework is hence proposed to address this complexity and implemented for an olefin catalytic cracking (OCC) process. The apparent reaction kinetics at the REV (representative elementary volume) scale is obtained by hard-sphere pseudo-particle modeling (HS-PPM), and coupled with computational fluid dynamics / discrete element method (CFD-DEM) for the reactor-level hydrodynamics via a one-dimensional (1D) finite difference scheme for particle-level diffusion. The mesoscales of the REVs and the flow networks between the particles are thus covered by the framework, which are previously described by simple average quantities in the continuum methods. The reactant conversion rate and target product selectivity obtained agree well with experimental results, while a continuum approach may give significantly different and unreasonable results. The multi-scale method is, therefore, demonstrated to be necessary and effective for bridging the intrinsic reaction kinetics with the performance of porous catalytic reactors.

Optimization of biogas-reforming conditions considering carbon formation, hydrogen production, and energy efficiencies

Hydrogen production from biogas requires energy efficiency. This study systemically compared pure biogas reforming, CO2-free biogas steam reforming, and biogas steam reforming. A comprehensive evaluation combining thermodynamic analysis, energy efficiency evaluation, and experimental validation was performed to compare the reaction types. Biogas steam reforming is the most attractive reforming reaction because it has the lowest SEC. In addition, the main parameters for the reaction conditions were investigated to optimize hydrogen production from biogas. The optimal conditions for the biogas steam reforming were determined as 750 °C and an H2O/CH4 ratio of 1.5. Finally, the previously developed Ni–MgO–CeZrO2 catalyst was tested under the optimized reaction conditions. Consequently, the catalyst showed high catalytic performance and was maintained for 30 h, even at a high GHSV of 36 000 h−1. This result implies that the optimized reaction condition derived by comparing the various indicators such as conversion of reactants, yield of products, energy consumption, and thermal efficiency is suitable for hydrogen production from biogas.

Towards strategies to mitigate degradation and regenerate performance of a solid oxide electrolyzer during co-electrolysis operation

One of the main objectives towards the broad commercialization of solid oxide electrolysis cells (SOEC) is to reduce the effects of degradation and extend the lifetime of the technology. Special industrially relevant operating conditions can, however, amplify and accelerate the degradation of SOECs, thus significantly reducing the lifetime of the technology. Nevertheless, not all degradation processes are completely irreversible, especially if they are detected at an early stage. In order to develop strategies to mitigate degradation and to regenerate performance, several experiments were performed on a five-layer SOEC stack operating in steam and co-electrolysis mode. The experiments were performed at different industrially relevant gas mixtures, reactant conversion rates and operating temperatures. The experimental results revealed different types and degrees of effects of the degradation, mitigation and regeneration strategies on the performance of the stack, which were analyzed in detail and linked to the underlying mechanisms and processes. As a result, promising strategies for mitigating degradation and regenerating the performance of SOECs could be derived and optimized. In addition, this study provides a set of recommendations for safe and stable operation of SOECs under various operating conditions.

An Efficient Two-Step Iterative Family Adaptive with Memory for Solving Nonlinear Equations and Their Applications

We propose a new iterative scheme without memory for solving nonlinear equations. The proposed scheme is based on a cubically convergent Hansen–Patrick-type method. The beauty of our techniques is that they work even though the derivative is very small in the vicinity of the required root or f′(x)=0. On the contrary, the previous modifications either diverge or fail to work. In addition, we also extended the same idea for an iterative method with memory. Numerical examples and comparisons with some of the existing methods are included to confirm the theoretical results. Furthermore, basins of attraction are included to describe a clear picture of the convergence of the proposed method as well as that of some of the existing methods. Numerical experiments are performed on engineering problems, such as fractional conversion in a chemical reactor, Planck’s radiation law problem, Van der Waal’s problem, trajectory of an electron in between two parallel plates. The numerical results reveal that the proposed schemes are of utmost importance to be applied on various real–life problems. Basins of attraction also support this aspect.

Comparative analysis of NOx reduction on Pt, Pd, and Rh catalysts by DFT calculation and microkinetic modeling

In this study, adsorption energies and reaction energetics on (111) surfaces of Pt, Pd and Rh were established using DFT calculation. Based on these thermodynamic results, reactant conversions and product yields of Pt, Pd and Rh catalysts under various air–fuel ratio (λ) were predicted by microkinetic modeling combined with simulated packed bed reactor. As a result, Pt catalyst efficiently utilizes H2 in assisting NO dissociation and removing surface O* under stoichiometric and fuel-lean conditions. However, it presents high NH3 yield under stoichiometric and fuel-lean conditions. Conversely, Rh catalyst show high NO reduction activity under fuel-rich condition while it hardly reduce NO in presence of O2. In order to take the advantages of both catalysts, we suggest physically-mixed Rh + Pt catalyst is excellent catalyst using the advantages of each catalyst for TWC. Consequently, it is confirmed that Pt sufficiently reduces NO using H2 under stoichiometric and fuel-lean conditions, and Rh easily dissociates NO at low temperature under fuel-rich condition when using the Rh + Pt catalyst. We expect that identifying the reaction characteristics of TWC components under different λ conditions will help to propose future TWC design.

Characterization of Colorants Formed by Non-Enzymatic Browning Reactions of Hydroxycinnamic Acid Derivatives.

The browning of plant-based food is commonly understood to result from the enzymatic polymerization of phenolic compounds to pigments, called melanin. However, during the thermal treatment of food, enzymes are deactivated, and non-enzymatic reactions predominate. The extent of the contribution of phenolic compounds to these non-enzymatic reactions has been speculated ("melanin-like vs. melanoidin-like"), but the literature is limited. Therefore, the aim of the present study was to investigate the heat-induced reactions of caffeic acid (CA), para-coumaric acid (CS), ferulic acid (FA), hydrocaffeic acid (HC), and 5-O-caffeoylquinic acid (CGA) under dry conditions. The model systems were characterized by color formation, reactant conversion, and antioxidant properties. Reaction products were analyzed by high-resolution mass spectrometry (HRMS) and nuclear magnetic resonance (NMR) spectroscopy. Decarboxylation could be classified as the driving force for the observed color formation and was significantly impacted by the substitution of the aromatic system. Reaction products were found to contribute to an increase in the antioxidant properties of the model systems. The oligomers described in this study could be incorporated into food melanoidins, contributing to the color and antioxidant properties observed in roasted food rich in phenolic compounds, such as coffee or cocoa.

Mesokinetics as a Tool Bridging the Microscopic-to-Macroscopic Transition to Rationalize Catalyst Design.

Heterogeneous catalysis is the workhorse of the chemical industry, and a heterogeneous catalyst possesses numerous active sites working together to drive the conversion of reactants to desirable products. Over the decades, much focus has been placed on identifying the factors affecting the active sites to gain deep insights into the structure-performance relationship, which in turn guides the design and preparation of more active, selective, and stable catalysts. However, the molecular-level interplay between active sites and catalytic function still remains qualitative or semiquantitative, ascribed to the difficulty and uncertainty in elucidating the nature of active sites for its controllable manipulation. Hence, bridging the microscopic properties of active sites and the macroscopic catalytic performance, that is, microscopic-to-macroscopic transition, to afford a quantitative description is intriguing yet challenging, and progress toward this promises to revolutionize catalyst design and preparation.In this Account, we propose mesokinetics modeling, for the first time enabling a quantitative description of active site characteristics and the related mechanistic information, as a versatile tool to guide rational catalyst design. Exemplified by a pseudo-zero-order reaction, the kinetics derivation from the Pt particle size-sensitive catalytic activity and size-insensitive activation energy suggests only one type of surface site as the dominant active site, in which the Pt(111) with almost unchanged turnover frequency (TOF111) is further identified as the dominating active site. Such a method has been extended to identify and quantify the number (Ni) of active sites for various thermo-, electro-, and photocatalysts in chemical synthesis, hydrogen generation, environment application, etc. Then, the kinetics derivation from the kinetic compensation effects suggests a thermodynamic balance between the activation entropy and enthalpy, which exhibit linear dependences on Pt charge. Accordingly, the Pt charge can serve as a catalytic descriptor for its quantitative determination of TOFi. This strategy has been further applied to Pt-catalyzed CO oxidation with nonzero-order reaction characteristic by taking the site coverages of surface species into consideration.Hence, substituting the above statistical correlations of Ni and TOFi into the rate equation R = ∑Ni × TOFi offers the mesokinetics model, which can precisely predict catalytic function and screen catalysts. Finally, based on the disentanglement of the factors underlying Pt electronic structures, a de novo strategy, from the interfacial charge distribution to reaction mechanism, kinetics, and thermodynamics parameters of the rate-determining step, and ultimately catalytic performance, is developed to map the unified mechanistic and kinetics picture of reaction. Overall, the mesokinetics not only demonstrates much potential to elucidate the quantitative interplay between active sites and catalytic activity but also provides a new research direction in kinetics analysis to rationalize catalyst design.

Mathematical Modelling of a Non-Isothermal Tubular Reactor

Background: Tubular reactors have wide applications in various industries, namely, ammonia synthesis, oil cracking, gasoline production, and sulfur dioxide oxidation to sulfur trioxide. The most common reactor is the tubular flow reactor. This article aims to study the variation of outlet concentration and temperature on different parameters, like Reynolds number, Prandtl number, and Peclet number, which determine the performance and conversion of reactants. This article shows the temperature and concentration profiles of various parameters. Methodology: In the analysis of the first part of the article, a different governing equation of a nonisothermal tubular flow reactor has been described. The non-dimensionless form of the governing equations has been derived by applying different boundary conditions. COMSOL Multiphysics software was used (version -5.6) to solve the coupled governing equations (non-linear PDE). Results: The plots of various parameters like Reynolds number, Prandtl number with outlet temperature, and conversion have been shown. The temperature and concentration profile for certain conditions are also shown. Conclusion: The variation of parameters shows how strongly they depend on the net conversion of reaction. The thermal effects should be taken care of as the heat of the reaction is very sensitive to converting and forwarding the reaction. Proper temperatures must be maintained for highly exothermic reactions; a real-life process is Haber’s process of ammonia production.