Free Energy Change Research Articles

Dual active site pathways in cobalt-based bimetallic catalysts enhance oxygen evolution reaction activity: Density functional theory studies

Co single-atom catalysts show significant potential in enhancing oxygen evolution reaction (OER) efficiency, crucial for advancing renewable energy technologies. However, their performance is constrained by a single active site, making it challenging for traditional OER pathways to surpass theoretical overpotential limits. By focusing on dual active sites, this study systematically investigates the structural evolution and catalytic performance of Co based double atom catalysts using density functional theory. Co as the primary metal (M1), pairs with 15 different transition metals (M2) to create bimetallic catalysts. The formation energies, binding energies, and Gibbs free energy changes along four potential OER reaction pathways are calculated to assess the stability and activity of these catalysts. The results show enhanced catalytic performance along path II (H₂O → *OH → *2OH → *OOH → O₂) for Co-Ni, Co-Cu, Co-Pd, and Co-Pt catalysts. This improvement stems from synergistic interactions between metal atoms, bypassing high-energy barriers in traditional pathways. Notably, the d-band centers of Cu, Pd, and Pt near the Fermi level boost electron transfer. Co provides stable adsorption sites, optimizing the conversion of intermediates. This study advances understanding of the reaction mechanism and guides the development of more efficient catalysts.

Complexity associated with caprylate binding to bovine serum albumin: Dimerization, allostery, and variance between the change in free energy and enthalpy of binding.

Isothermal titration calorimetry (ITC), differential scanning calorimetry (DSC), and pressure perturbation calorimetry (PPC) were used to study different aspects of the diverse interaction between the fatty acid caprylate and bovine serum albumin (BSA). The ITC thermogram was consistent with exothermic binding to a single site on BSA, which was electrostatic but had little or no hydrophobic contribution. ITC revealed that small changes to solution conditions and temperature were associated with apparent enthalpy-entropy compensation, causing large changes in enthalpy (ΔH) during binding, but with little corresponding changes in free energy (ΔG). ITC also detected a slower endothermic interaction at a low mole ratio. Dynamic light scattering suggested that this was due to dimerization or similar self-association. DSC demonstrated that further interactions took place at higher mole ratios. This was consistent with weak binding of caprylate to multiple binding sites which had a considerable impact on the structural conformation of BSA. PPC showed that the conformational change of BSA was accompanied with a reduction in surface hydrophobicity of the protein. PPC also demonstrated that in solution caprylate's hydrocarbon tail is hidden from water as no clathrate-like water is evident, which is consistent with the lack of hydrophobic contribution during binding. Cumulatively, the three calorimetric techniques offer a comprehensive view of caprylate and BSA interactions, highlighting the role of electrostatic interaction in binding accompanied by probably dimerization and considerable structural change associated with weaker binding to BSA.

A Target to Combat Antibiotic Resistance: Biochemical and Biophysical Characterization of 3-Dehydroquinate Dehydratase from Methicillin-Resistant Staphylococcus aureus

Methicillin-resistant Staphylococcus aureus (MRSA) is associated with the acquisition of nosocomial infections, community-acquired infections, and infections related to livestock animals. In the pursuit of molecular targets in the development process of antibacterial drugs, enzymes within the shikimate pathway, such as 3-dehydroquinate dehydratase (DHQD), are regarded as promising targets. Therefore, through biochemical and biophysical techniques, in the present work, the characterization of DHQD from MRSA (SaDHQD) was performed. The kinetic results showed that the enzyme had a Vmax of 107 μmol/min/mg, a Km of 54 μM, a kcat of 48 s−1, and a catalytic efficiency of 0.9 μM−1 s−1. Within the biochemical parameters, the enzyme presented an optimal temperature of 55 °C and was thermostable at temperatures from 10 to 20 °C, being completely inactivated at 60 °C in 10 min. Furthermore, SaDHQD showed an optimal pH of 8.0 and was inactivated at pH 4.0 and 12.0. Moreover, the activity of the enzyme was affected by the presence of ions, surfactants, and chelating agents. The thermodynamic data showed that the rate of inactivation of the enzyme was a temperature-dependent process. Furthermore, the enthalpy change, entropy change, and Gibbs free energy change of inactivation were positive and practically constant, which suggested that the inactivation of SaDHQD by temperature was driven principally by enthalpic contributions. These results provide, for the first time, valuable information that contributes to the knowledge of this enzyme and will be useful in the search of SaDHQD inhibitors that can serve as leads to design a new drug against MRSA to combat antibiotic resistance.

Cellulase immobilization on nano-chitosan/chromium metal-organic framework hybrid matrix for efficient conversion of lignocellulosic biomass to glucose

In the current work, cellulase from Aspergillus niger was successfully immobilized on a novel epoxy-affixed chromium metal-organic framework/chitosan (Cr@-MIL-101/CS) support via covalent method using glutaraldehyde as a crosslinker. The bare and cellulase-bound support was characterized by using various microscopic and spectroscopic techniques. Immobilized cellulase exhibited a high immobilization yield of 0.7 ± 0.01 mg/cm2, retaining 87.5 ± 0.04% of its specific activity and displaying enhanced catalytic performance. The immobilized enzyme was maximally active at pH 5.0, temperature 65 °C and 0.9 × 10–2 mg/ml saturating substrate concentration and the half-lives of free and immobilized cellulases were approximately 9 and 19 days, respectively. The decrease in activation energy, enthalpy change, and Gibbs free energy change, coupled with an increase in entropy change upon immobilization, indicated that the enzyme’s efficiency, stability, and spontaneity in catalyzing the reaction were enhanced by immobilization. Additionally, the immobilized cellulase efficiently converted rice husk cellulose to glucose, with a quantification limit of 0.05%, linear measurement ranging from 0.1 to 0.9%, and 8.5% conversion efficiency. The present method exhibited a strong correlation (R2 = 0.998) with the DNS method, validating its reliability. Notably, the epoxy/Cr@-MIL-101/CS-bound cellulase demonstrated impressive thermal and pH stabilities, retaining 50% of its activity at 75 °C and over 96% at pH levels of 4.5 and 5.0 after 12 h. Furthermore, it showed excellent reusability, preserving 80% of its activity after 15 cycles and maintaining 50% of its activity even after 20 days of storage. These results suggest that epoxy/Cr@-MIL-101/CS/cellulase composites could be very effective for large-scale cellulose hydrolysis applications.

Potassium and Boron Co-Doping of g-C3N4 Tuned CO2 Reduction Mechanism for Enhanced Photocatalytic Performance: A First-Principles Investigation

Graphitic phase carbon nitride (g-C3N4, abbreviated as CN) can be used as a photocatalyst to reduce the concentration of atmospheric carbon dioxide. However, there is still potential for improvement in the small band gap and carrier migration properties of intrinsic materials. K-B co-doped CN (KBCN) was investigated as a promising photocatalyst for carbon dioxide reduction via the Density Functional Theory (DFT) method. The electronic and optical properties of CN and KBCN indicate that doping K and B can improve the catalytic performance of CN by promoting charge migration and separation. In terms of the Gibbs free energy change, the CO2 reduction reaction catalysed by KBCN results in CH3OH, and its optimal pathway is CO2 → *CO2 → *COOH → CO → *OCH → HCHO → *OCH3 → CH3OH. Compared with CN, the doping elements K and B shift the rate-determining step from CO2 → *CO2 to *CO2 → *COOH. The K and B elements co-doping tuned the charge distribution between the catalyst and the adsorbate and reduced the Gibbs free energy of the rate-determining step from 1.571 to 0.861 eV, suggesting that the CO2 reduction activity of KBCN is superior to that of CN. Our work provides useful insights for the design of metallic–nonmetallic co-doped CN for photocatalytic CO2 reduction (CO2PR) reactions.

Micellar solubility and co-solubilization of fragrance raw materials in sodium dodecyl sulfate and polysorbate 20 surfactant systems.

The aim of this work was to investigate the solubility and co-solubilization of fragrance raw materials (FRMs) in sodium dodecyl sulfate (SDS) and polysorbate 20 (P20) surfactant micellar systems, which can advance our knowledge of multi-solute micellar solubilization and fragrance olfactory performance from product matrices containing the surfactants. The transfer of individual FRMs and binary FRM mixtures into micellar phases was quantified by UV-VIS differential spectroscopy and evaluated in terms of the standard Gibbs free energy change and micelle-water partition coefficient. Co-solubilization effects were further evaluated by the deviation ratio. Anionic SDS was found overall to be a more efficient solubilizer than nonionic P20. On an individual basis, micellar solubilization generally increased with solute lipophilicity but was additionally impacted by solute rigidity and steric effects. Micellar solubilization was favoured for more rigid structures and less favoured for FRMs that exhibited larger molecular rotation and steric hindrance. For multi-solute systems, three co-solubilization effects were observed: (i) inhibitive effect in which micellar partitioning of both solutes decreased, (ii) an inverse effect where partitioning of one solute increased while the other decreased and (iii) synergistic effect in which partitioning of both solutes increased. During co-solubilization in P20 micelles, many FRMs competed for solubilization between the polyoxyethylene chains in the outer layer of the micelle, thereby resulting in an inhibitory effect for both solutes. Co-solubilization of FRM binary mixtures in SDS micelles often resulted in a synergistic increase in micellar solubility, possibly due to micellar swelling, thereby facilitating partitioning of additional solutes into the micelle. An inverse effect in which the micellar solubility of one solute increased, while the other decreased was observed in both surfactant systems with varying degrees of partitioning depending on the composition of the FRM mixture. The results of this study provide valuable insights into the impact of FRM composition on multi-solute partitioning behaviour and the impact of surfactant type on co-solubilization in micellar solutions.

In-depth mechanistic insights into Au nanoparticles based polyurethane foams as a selective and efficient dispersive solid phase microextractor for textile dyes from water: performance and reusability study

ABSTRACT Herein, a simple, superhydrophobic, superoleeophilic and low cost microextractor Au nanparticles (Au NPs) based polyurethane (PUFs) solid platform (Au NPs/PUFs) has been developed as a promising sorbent for removal and recovery of Congo red (CR) textile dye from water bodies. The sorbent was characterised using UV-visible and SEM techniques. The procedure relied complete dye retention from the aqueous solution at pH 5.0–5.5 onto an Au NP/PUF extractor. Analytical assessments revealed that the Au NPs/PUFs combination significantly improves mass transfer of dye and enhances creation of active sites for CR retention. CR sorption by the sorbent fitted well with intra-particle diffusion and pseudo first-order kinetic models (R2 = 0.990). The enthalpy change, ΔH (37.8 kJ mol−1) indicates that dye extraction is endothermic whereas the entropy change, ΔS0 (116.6 J mol−1K−1), reveals a significant change in the entropy during dye uptake. The free energy change ΔG (3.12 kJ mol−1 at 298 K) of CR sorption indicated that the dye retention was not spontaneous at all temperatures. A twofold sorption mechanism involving absorption accompanying ‘solvent extraction’ and/or ‘weak ion exchange’, combined with surface adsorption of dye is proposed. Sorbent packed mini column demonstrated effective percent removal and recovery (101.8%) of CR from water samples using acetone or NaOH as an eluting agent. The study expands the utility of Au NPs/PUFs for reusability and spectrophotometric sensing of trace levels of CR in water. The key attention also includes integrating PUFs utility by improving the selectivity and sensing properties towards textile dyes.

A novel translationally invariant supersymmetric chain with inverse-square interactions: partition function, thermodynamics and criticality

Abstract We introduce a novel family of translationally invariant su ( m | n ) supersymmetric spin chains with long-range interaction not directly associated with a root system. We study the symmetries of this model, establishing in particular the existence of a boson–fermion duality characteristic of this type of system. Taking advantage of the relation of the new chains with an associated many-body supersymmetric spin dynamical model, we are able to compute their partition function in closed form for all values of m and n and for an arbitrary number of spins. When both m and n are even, we show that the partition function factorizes as the product of the partition functions of two supersymmetric Haldane–Shastry spin chains, which in turn leads to a simple expression for the thermodynamic free energy per spin in terms of the Perron eigenvalue of a suitable transfer matrix. We use this expression to study the thermodynamics of a large class of these chains, showing in particular that the specific heat presents a single Schottky peak at approximately the same temperature as a suitable k-level model. We also analyze the critical behavior of the new chains, and in particular, the ground-state degeneracy and the existence of low-energy excitations with a linear energy–momentum dispersion relation. In this way, we show that the only possible critical chains are those with m = 0 , 1 , 2 . In addition, using the explicit formula for the partition function we are able to establish the criticality of the su ( 0 | n ) and su ( 2 | n ) chains with even n, and to evaluate the central charge of their associated conformal field theory.

Computational screening of 2D ternary penta-materials with auxetic properties and efficient photocatalytic CO2 reduction

Due to unique structural and electronic properties, pentagon-based two-dimensional (2D) materials have captured significant interest in recent years. However, previous studies on these materials have primarily focused on unary and binary systems, with less exploration of ternary pentagonal structures. Herein, we conducted first-principles calculations to evaluate the stability of 122 ternary pentagonal monolayers composed of metals, nitrogen, and chalcogen. We identify six highly stable candidates, including AuNS, CuNTe, GaNS, InNS, SbNS, and SbNSe that meet the criteria for thermodynamic, mechanical, and dynamic stability. Mechanical property analysis reveals that five of these monolayers demonstrate auxetic behavior. Electronic structure calculations show that all candidates are semiconductors with band gaps ranging from 0.12 to 3.42 eV. Specifically, the SbNS and SbNSe monolayers are indirect semiconductors with band gaps of 2.25 and 2.27 eV, respectively. These materials exhibit strong visible light absorption, and potentially serve as exceptional photocatalysts for the reduction of CO2 to CH4 due to the optimal band alignment. The free energy change in the rate-limiting step is even lower than those found in g-C3N4 and MoS2-based systems. Our findings highlight new pentagon-based 2D materials with remarkable electronic, mechanical, and optical properties, making them promising candidates for applications in mechanics and energy conversion.

Iterative crRNA design and a PAM-free strategy enabled an ultra-specific RPA-CRISPR/Cas12a detection platform

CRISPR/Cas12a is a highly promising detection tool. However, detecting single nucleotide variations (SNVs) remains challenging. Here, we elucidate Cas12a specificity through crRNA engineering and profiling of single- and double-base mismatch tolerance across three targets. Our findings indicate that Cas12a specificity depends on the number, type, location, and distance of mismatches within the R-loop. We also find that introducing a wobble base pair at position 14 of the R-loop does not affect the free energy change when the spacer length is truncated to 17 bp. Therefore, we develop a new universal specificity enhancement strategy via iterative crRNA design, involving truncated spacers and a wobble base pair at position 14 of the R-loop, which tremendously increases specificity without sacrificing sensitivity. Additionally, we construct a PAM-free one-pot detection platform for SARS-CoV-2 variants, which effectively distinguishes SNV targets across various GC contents. In summary, our work reveals new insights into the specificity mechanism of Cas12a and demonstrates significant potential for in vitro diagnostics.

Neural Thermodynamic Integration: Free Energies from Energy-Based Diffusion Models.

Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically limited to coupling a small number of degrees of freedom due to the need to sample numerous intermediate ensembles with sufficient conformational-space overlap. In this work, we propose to perform TI along an alchemical pathway represented by a trainable neural network, which we term Neural TI. Critically, we parametrize a time-dependent Hamiltonian interpolating between the interacting and noninteracting systems and optimize its gradient using a score matching objective. The ability of the resulting energy-based diffusion model to sample all intermediate ensembles allows us to perform TI from a single reference calculation. We apply our method to Lennard-Jones fluids, where we report accurate calculations of the excess chemical potential, demonstrating that Neural TI reproduces the underlying changes in free energy without the need for simulations at interpolating Hamiltonians.

Elucidating the Role of Groove Hydration on Stability and Functions of Biased DNA Duplexes in Cell-Like Chemical Environments.

Hydration plays a key role in the structure-specific stabilization of biomolecules such as nucleic acids. The hydration patterns of biased DNA sequences in the genome, such as GC-repetitive and AT-repetitive regions, are unique to their duplex grooves. As these regions are crucial for maintaining genomic homeostasis and preventing diseases such as cancer and neurodegenerative disorders, the effects of hydration on their stability and functions must be quantitatively analyzed in chemical environments that resemble intracellular conditions. In this study, we systematically investigated duplex formation of biased sequences in cell-like molecularly crowded environments to quantify the effects of groove hydration on their thermodynamics. The interaction of crowders with water molecules in the grooves was found to provide excess stabilization to biased DNAs than to unbiased DNAs, as estimated from the nearest-neighbor prediction model. These hydration effects are sequence-specific and depend on the cation type and cosolute size. Introduction of the "hydration parameters" into the nearest-neighbor model quantifying the effect of groove hydration remarkably enhanced the prediction accuracy for biased DNA stability in crowded environments. Hydration parameters can aid in elucidating the roles of biased sequences in cells such as cation-dependent quadruplex formation in cancer-related genes and regulation of replication initiation by intracellular crowding fluctuations. Additionally, these parameters can predict the free energy changes during the binding of protein to DNA grooves. Overall, our findings can help in realizing and predicting the functions of biased DNAs in cells controlled by variable chemical environments.

Pyrolysis features of Dracaena draco lignocellulosic fibers: Kinetic and thermodynamic analysis at various heating rates through coats-redfern method

This study evaluated the thermokinetic and thermodynamic properties of Dracaena draco fibers (DDFs) through thermogravimetric analysis (TGA). The DDFs underwent non-isothermal heating in a nitrogen atmosphere, with 5, 10, and 20 °C/min heating rates starting at 20 °C and reaching 800 °C. TGA analysis demonstrated that the pyrolysis of DDFs took place in three clearly defined phases: dehydration, devolatilization, and solid biochar. The thermokinetic and thermodynamic properties were computed for the devolatilization phase of mass reduction. The Coats-Redfern technique employed twenty-one separate kinetic equations derived from four fundamental solid-state reaction processes. Out of all the diffusivity models (DMs), the Ginstlinge-Brounshtein (DM5), Jander (3D diffusion) (DM7), and Ginstling models (DM8) had the best fit, as indicated by their highest coefficient of regression values (R2 > 0.990) across all the three heating rates. The activation energy values found by the DM5, DM7, and DM8 models are 76.5, 82.32, and 76.47 kJ/mol, respectively, for the 5 °C/min heating rate. The thermodynamic variables, including the entropy, free energy, and enthalpy change, were calculated based on the kinetic data. The study’s findings are significant for evaluating the DDFs' potential as an energy source, constructing reactors, producing chemicals, and understanding the DDFs’s features for composite synthesis.

Exploring the covalent inhibition mechanisms of inhibitors with two different warheads acting on SARS-CoV-2 Mpro by QM/MM simulations

SARS-CoV-2 Mpro had been reported to react with covalent inhibitors 14c and C7, containing a vinyl sulfanilamide and chloromethylamide as the warheads, respectively. However, the detailed reaction mechanisms and warhead effects are still unclear. In this study, the initial state of the catalytic dyad Cys145/His41 is determined as neutral during the non-covalent binding, through MM-PBSA free energy calculations. The Potential of Mean Forces (PMFs) have been computed by QM/MM MD method, obtaining the free energy changes from reactants to products. Both reactions follow asynchronous mechanism. Except the similar proton transfer (PT1), subsequently, nucleophilic addition and an additional proton transfer (PT2) for 14c, while an SN2 nucleophilic substitution for C7 are underwent, respectively. The reaction activation barrier and free energy trends both are in consistent with the experimental IC50 results. Our research enhances understanding of the inhibitory mechanism, and provides insights for designing novel and more effective inhibitors targeting SARS-CoV-2 Mpro.

Nonequilibrium thermodynamics of non-ideal reaction-diffusion systems: Implications for active self-organization.

We develop a framework describing the dynamics and thermodynamics of open non-ideal reaction-diffusion systems, which embodies Flory-Huggins theories of mixtures and chemical reaction network theories. Our theory elucidates the mechanisms underpinning the emergence of self-organized dissipative structures in these systems. It evaluates the dissipation needed to sustain and control them, discriminating the contributions from each reaction and diffusion process with spatial resolution. It also reveals the role of the reaction network in powering and shaping these structures. We identify particular classes of networks in which diffusion processes always equilibrate within the structures, while dissipation occurs solely due to chemical reactions. The spatial configurations resulting from these processes can be derived by minimizing a kinetic potential, contrasting with the minimization of the thermodynamic free energy in passive systems. This framework opens the way to investigating the energetic cost of phenomena, such as liquid-liquid phase separation, coacervation, and the formation of biomolecular condensates.

Configuration entropy and non-Arrhenius behavior in the α relaxation of glassy dielectrics

Applying Eyring equation to experimental data for the α relaxation of glassy dielectrics shows the fundamental role of the activation entropy in the relaxation dynamics. The combination of Eyring equation and compensation law gives access to other important parameters, such as the compensation temperature and the absolute value of the configurational activation entropy, ΔSC, in the Arrhenius regime. The non linear behavior observed at low temperatures is explained by the time and temperature variation of the configurational activation entropy. We propose that this change corresponds to the rarefaction of free equilibrium states as T is lowered. A simple method is proposed to calculate ΔSC from the change of free energy in the non linear regime. The lowest temperature limit of the a relaxation is not known but it seems unlikely that it would be the VTF or the Kauzmann temperatures. Brief comments on the physical significance of these two parameters are made. It is also shown that relaxation times are not invariant, as sometime suggested

Exploring Free Energy Landscapes for Protein Partitioning into Membrane Domains in All-Atom and Coarse-Grained Simulations.

It is known that membrane environment can impact the structure and function of integral membrane proteins. As such, elucidation of the thermodynamic driving forces governing protein partitioning between membrane domains of varying lipid composition is a fundamental topic in membrane biophysics. Molecular dynamics simulations provide valuable tools for quantitatively characterizing the free energy landscapes governing protein partitioning at the molecular level. In this study, we propose an efficient simulation methodology for the calculation of free energies for the partitioning of transmembrane proteins between liquid-disorder (Ld) and liquid-ordered (Lo) domains in all-atom (AA) phase-separated lipid bilayers. The computed potential of mean force defining the equilibrium partition coefficients is compared for AA and coarse-grained systems. Energy decomposition is used to identify differences in the underlying thermodynamics. Our findings highlight the importance of employing AA models to accurately estimate relevant free energy changes during protein translation between membrane domains.

Synthesis and Optimization of Ethylenediamine-Based Zwitterion on Polymer Side Chain for Recognizing Narrow Tumorous pH Windows.

Polyzwitterions that show the alternation of net charge in response to external stimuli have attracted great attention as a new class of surface-polymers on nanomedicines. However, the correlation between their detailed molecular structures and expression of antifouling properties under physiological condition remain controversial. Herein, we synthesized a series of ethylenediamine-based polyzwitterions with carboxy groups/sulfonic groups and ethylene, propylene, and butylene spacers as potential surface-polymers for nanomedicines, allowing sensitive recognition of tumor acidic environments (pH = 6.5-5.5). Then, we evaluated their structure-based characteristics, including pH-dependent cellular uptakes and intracellular distributions. Additionally, the role of conformation stability, i.e., Gibbs free energy changes, was to induce an intramolecular electrostatic interaction in the zwitterionic moieties. These results highlight the practicality of fine-tuning the design of zwitterionic moieties on polymers for the future development of nanomedicines that can recognize the narrow pH window in tumor acidic environments.

Studies of Kinetics and Non-Isothermal Decomposition of Synthesized Novel Organic Terpolymer Resin

Abstract: The terpolymer resin 2,4-DHP-4-PAF-III was prepared by condensation of 2,4-dihydroxypropiophenone, 4- pyridylamine and formaldehyde in the presence of 2M hydrochloric acid as a catalyst in the temperature range 125 ± 2 0C for 5 hrs in 3:1:5 molar ratios of reactants. Elemental analysis, FT-IR, and 1H-NMR spectral studies have been carried out to confirm the structure of the resin. The thermal degradation behavior of terpolymer was studied using thermogravimetric analysis (TGA) in air atmosphere at a heating rate of 10 0C/min. Sharp-Wentworth and Freeman-Carroll methods were used to calculate thermal activation energy (Ea), entropy change (∆S), free energy change (∆F), apparent entropy change (S*), frequency factor (Z) and order of reaction (n). Thermal activation energy (Ea) calculated by Sharp-Wentworth (28.81 KJ/mole) method and Freeman-Carroll (29.47 KJ/mole) method are in good agreement.

Preparation and Formation Mechanism of β-SiC Coatings Using a SiCl4-CH4-H2-N2 System.

The mechanism of β-SiC preparation via chemical vapor deposition (CVD) of the SiCl4-CH4-H2-N2 system remains unclear. Consequently, the change of molar Gibbs free energy of the CVD β-SiC chemical reaction in the SiCl4-CH4-H2-N2 system has been studied by the Helsinki Software Corporation (HSC) Chemistry code for the first time. The role of nitrogen in the reaction was confirmed. Seven potential reaction pathways of CVD β-SiC were presented, and the thermodynamic equilibrium components of each reaction were calculated systematically. The most viable reaction pathway and corresponding optimal temperature range for CVD β-SiC were determined. In addition, a kinetic study of CVD β-SiC was conducted. The microscopic morphology and crystal structure of β-SiC coatings prepared on the graphite surface at different temperatures were charactered by scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman, etc. Ultimately, through SEM, XRD, and Raman observation, uniform and dense β-SiC coatings with fine grains and high crystallinity were successfully obtained. Furthermore, large β-SiC-coated graphite trays with diameters of 230 and 465 mm were prepared by CVD using the SiCl4-CH4-H2-N2 system, and the average thickness of β-SiC was about 100.6 μm. This study provides a theoretical basis and technical recommendations for the fabrication of SiC-coated graphite trays used in metal-organic chemical vapor deposition (MOCVD) equipment.