State Theory Research Articles

Mechanism of heterogeneous reduction of NO over graphite-supported single-atom Fe catalyst: DFT study

The mechanism of nitrogen oxide (NO) reduction over graphite carbon-supported single-atom iron (Fe) catalyst (Fe/G) was investigated by density functional theory (DFT) and transition state theory (TST). The catalyst deactivation was also analyzed. The results revealed that the NO reduction, based on the Eley-Rideal (E-R) mechanism, underwent four stages including N2O formation and release as well as N2 formation and release. However, the NO reduction only involved two stages according to Langmuir-Hinshelwood (L-H) mechanism: N2 formation and release. Furthermore, for the E-R mechanism, the rate-controlling step was NO reduction, where a NO molecule was adsorbed on an Fe atom with an N, O-down structure with energy barrier of 15.5 kJ/mol, lower than that of other paths. Energy barrier analysis indicated that the energy barrier for the reduction of reactive oxygen species was higher than that for the formation of N2. Reactive oxygen species remaining on the surface of Fe atoms after NO decomposition inhibited the adsorption and reduction of NO, leading to catalyst deactivation due to the absence of active sites. The single-atom Fe species promoted the NO reduction. Kinetic analysis results suggested that, upon increasing the reaction temperature, the NO reduction rate increased more significantly than the reactive oxygen transfer rate.

Theoretical Revelation of HNCO Formation during Coal Pyrolysis: Mechanism, Formation Pathway and DFT Calculation

ABSTRACT Pyridine is one of the main nitrogen-containing compounds that produce NOx precursors (HNCO, HCN, NH3) in coal during pyrolysis, which can be converted into 2-pyridone (2-Py) in the presence of H2O. HNCO is a NOx precursor during coal and coal tar pyrolysis. In this study, the possible paths for the pyrolysis of 2-pyridone to generate HNCO and HCN were studied using density functional theory (DFT). This was the first theoretical revelation of the source of HNCO generation during coal pyrolysis. At the same time, the formation path of HCN was also calculated and compared with the formation of HNCO. Through the transition state theory analysis, the behavior characteristics of NOx precursors produced during the pyrolysis of 2-pyridone were theoretically explained.

Relationship between Solvent Polarity and Reaction Rate in Organic Synthesis

Purpose: The aim of the study was to assess the relationship between solvent polarity and reaction rate in organic synthesis. Methodology: This study adopted a desk methodology. A desk study research design is commonly known as secondary data collection. This is basically collecting data from existing resources preferably because of its low cost advantage as compared to a field research. Our current study looked into already published studies and reports as the data was easily accessed through online journals and libraries. Findings: Polar solvents tend to enhance reaction rates for polar reactions due to their ability to stabilize charged intermediates and transition states. Conversely, nonpolar solvents often accelerate nonpolar reactions by minimizing solvation effects and promoting favorable interactions between reactants. However, there are exceptions to these trends, as solvent effects can also be influenced by factors such as hydrogen bonding, solute-solvent interactions, and solvent viscosity. Additionally, the choice of solvent can impact the selectivity and yield of the desired product. Thus, understanding the interplay between solvent polarity and reaction kinetics is crucial for optimizing organic synthesis processes. Experimental studies and computational modeling techniques play key roles in elucidating these relationships and guiding solvent selection for specific reactions. Implications to Theory, Practice and Policy: Transition state theory, solvent-solute interactions and microscopic solvation models may be used to anchor future studies on assessing the relationship between solvent polarity and reaction rate in organic synthesis. Audit firms should invest in ongoing training and professional development programs to enhance the skills and knowledge of auditors. This includes staying updated on industry-specific issues, emerging risks, and advanced audit methodologies. Regulatory authorities should continue to strengthen their oversight of the audit profession. This includes periodically reviewing and updating auditing standards, enforcing compliance with auditing regulations, and imposing penalties for audit failures.

Revealing the phase transition of steel frames with CFST columns during progressive collapse process from a thermodynamic perspective

Progressive collapse is a standard failure pattern of steel frames, which researchers expect to analyze quantitatively. However, the existing resist progressive collapse analysis methods based on empirical or reliability theories make it challenging to give quantitative results. Based on the stressing state theory, this work attempts to reveal the phase transition loads during the progressive collapse process from a thermodynamic perspective. Firstly, a 1/3-scale 4-bay steel frame with CFST columns is selected as a case study and equated to a thermodynamic/complex system, and its deformation distribution is transformed into state variables. Matrices (Modes) and Hamiltonians (Characteristic parameters) are constructed to describe the steel frame's stressing state in part or overall. The approximate phase transition loads can be detected by applying the clustering analysis criterion. Further, the phase transition loads can be verified from the renormalization perspective by comparing the Test-based and FEM-based phase transition loads. The EPB points can be directly used as a design reference. In summary, this work reveals the stable phase transition loads of steel frames from the thermodynamic perspective for a case study. Also, it enriches the theory and methodology of thermodynamic-based structural failure studies.

High Reactivity of Dimethyl Ether Activated by Zeolite Ferrierite within a Fer Cage: A Prediction Study.

The zeolite-catalyzed conversion of DME into chemicals is considered environmentally friendly in industry. The periodic density functional theory, statistical thermodynamics, and the transition state theory are used to study some possible parallel reactions about the hydrogen-bonded DME over zeolite ferrierite. The following are the key findings: (1) the charge separation probably leads to the conversion of a hydrogen-bonded DME into a dimethyl oxonium ion (i.e., DMO+ or (CH3)2OH+) with a positive charge of about 0.804 e; (2) the methylation of DME, CH3OH, H2O, and CO by DMO+ at the T2O6 site of zeolite ferrierite shows the different activated internal energy (∆E≠) ranging from 18.47 to 30.06 kcal/mol, implying the strong methylation ability of DMO+; (3) H-abstraction by DMO+ is about 3.94-15.53 or 6.57-18.16 kcal/mol higher than DMO+ methylation in the activation internal energy; (4) six DMO+-mediated reactions are more likely to occur due to the lower barriers, compared to the experimental barrier (i.e., 39.87 kcal/mol) for methyl acetate synthesis; (5) active intermediates, such as (CH3)3O+, (CH3)2OH+, CH3CO+, CH3OH2+, and CH2=OH+, are expected to appear; (6) DMO+ is slightly weaker than the well-known surface methoxy species (ZO-CH3) in methylation; and (7) the methylated activity declines in the order of DME, CH3OH, H2O, and CO, with corresponding rate constants at 463.15 K of about 3.4 × 104, 1.1 × 102, 0.18, and 8.2 × 10-2 s-1, respectively.

Water effect on CO2 absorption mechanism and phase change behavior in [N1111][Gly]/EtOH anhydrous biphasic absorbent: In density functional theory and molecular dynamics view

Ionic liquids-based anhydrous biphasic absorbents have the potential to lower the energy consumption for CO2 capture. Recent experimental studies have revealed that the presence of water in [N1111][Gly]/EtOH system leads to generation of a new CO2-product – bicarbonate and affects the phase change behavior. However, the reaction pathway for bicarbonate formation remains unclear. In this work, the reaction pathways were investigated in depth through quantum chemical calculations employing density functional theory, with reaction rate constants determined via transition state theory. Among the three possible reaction pathways, the base-catalyzed CO2 hydration reaction prevailed, i.e. a one-step reaction involving [Gly]-, H2O, and CO2. An H atom in H2O was transferred to [Gly]-’s amino group, forming protonated [Gly]-, and hydroxide combined with CO2 to generate bicarbonate. Additionally, molecular dynamics simulations were conducted to understand the phase change behaviors with varying water content. When water content exceeded 5 wt%, an increased water content led to reduced hydrogen bonding among products and enhanced hydrogen bonding of products-solvent with the solvent, diminishing product self-aggregation. No phase change behavior were observed at water contents up to 80 wt%. This study could well explain the experimental phenomena of water effect on CO2 absorption in [N1111][Gly]/EtOH, providing theoretical references for application of ILs-based anhydrous biphasic absorbent.

Transformation of the Content of the Theory of State and Law Course in the Conditions of Digitalization

Transformation of the Content of the Theory of State and Law Course in the Conditions of Digitalization

Awareness of enterprise finance support programmes: the role of networks, gender and ethnicity

PurposeThis paper investigates how gender, ethnicity, and network membership interact to influence how small and medium-sized enterprise (SME) owner-managers become aware of finance support programmes developed by government policy and/or support schemes advanced by the banking industry.Design/methodology/approachDrawing on expectation states theory (EST), we develop eight sets of hypotheses and employ the UK SME Finance Monitor data to test them using bivariate probit regression analysis.FindingsIn general, network membership increases awareness, but more so for government programmes. We also find no differences between female and male owner-managers when in networks. However, we identify in-network and out-network differences by ethnicity, with minority females seemingly better off than minority males.Practical implicationsBusiness networks are better for disseminating government programmes than industry-led programmes. For native White women, network membership can enhance policy awareness advantage further, whilst for minorities, networks significantly offset the big policy awareness deficits minorities inherently face. However, policy and practice need to address intersectional inequalities that remain in access to networks themselves, information access within networks, and the significant out-network deficits in awareness of support programmes afflicting minorities.Originality/valueThis study provides one of the first large-scale empirical examinations of intersectional mechanisms in awareness of government and industry-led enterprise programmes. Our novel and nuanced findings advance our understanding of the ways in which gender and ethnicity interact with network dynamics in entrepreneurship.

Thermal rate constants and kinetic isotope effects of the H + H2O2 reactions: barrier height and reaction energy from single- and multireference methods.

One of the more significant sub-mechanisms of H2/O2 combustion involves the reaction of hydrogen peroxide with hydrogen atoms (H + H2O2), resulting in the production of OH + H2O (R1) and H2 + HO2 (R2) paths. Previous experimental and ab initio calculations reveal some variations in the barrier height for (R1). To improve the energetics of both (R1) and (R2), single reference and multireference ab initio methods are employed, and the rate constants and H/D kinetic isotope effects (KIEs) are calculated as a function of temperature. For (R1), the best results for the barrier height and reaction energies computed with the CASPT2(15,11)/aug-cc-pV6Z are 5.2 and - 70.3kcal.mol-1, respectively. CCSD(T)/aug-cc-pV5Z + CV (core-valence) calculations for (R2) give 9.7 and - 15.6kcal.mol-1 to those parameters. The CVT/SCT rate constants of both paths agree well with the fitted rate constants from uncertainty-weighted statistical analysis of the 14-mechanism of H2/O2. The kinetic isotopic effect (kH/kD) for the reaction D + H2O2 → DH + HO2 was found to be 0.47, which is in excellent agreement with the experimental value of 0.43. The structures of reactants, transition state, and products of (R1) and (R2) are calculated with the aug-cc-pVTZ basis set and M062X DFT, CCSD(T), and CASSCF methods. The barrier heights and reaction energies of (R1) and (R2) are computed using the M06-2X, CCSD(T), MRCI, and CASPT2 methods and various basis sets. The rate constants are calculated with the variational transition state theory including multidimensional tunneling corrections (VTST-MT), with potential energy surfaces built by the M06-2X/aug-cc-pVTZ approach.

Chemical reaction process and dynamic characteristics of urea pyrolysis products in inhibiting gas explosion

During the coal mining process, gas explosions pose significant hazards, causing casualties and property losses. In order to develop new types of inhibitors for gas explosions, this paper explores the reaction mechanisms of urea pyrolysis products NH3 and HNCO inhibiting gas explosions based on density functional theory (DFT), transition state theory, and grand canonical ensemble Monte Carlo method (GCMC). It analyzes the reaction processes and kinetic characteristics of urea pyrolysis products with key radicals and gas molecules involved in explosions from a microscopic dynamic perspective. The results show that urea pyrolysis products exhibit good inhibition effects on active radicals involved in explosion reactions·NH3 and HNCO show stronger van der Waals forces in electrostatic attraction towards O2 and *H, respectively, and faster rate advantages in reaction rate constants. The lower Gibbs free energy barrier indicates higher reaction activity of pyrolysis products, thereby diluting the concentration of key radicals involved in explosion reactions and effectively inhibiting explosion key elementary reactions (R32, R38, R53, R57, R156, and R170). This study provides new insights into the microscopic inhibition mechanism of urea pyrolysis products on gas explosions, offering a new approach for designing more targeted modified inhibitors, which helps reduce the hazards of gas explosions during coal mining and provides scientific support and technical guidance for safe coal mining production.

The Cosmic Black Hole

Concurrent with advancements in cosmology, various theories have been proposed about the origin of the universe or its ultimate fate. These theories include the Steady State Theory, Oscillating Universe Theory or Cyclic model, Multiverse Theory, String Theory/M-Theory, Quantum Gravity or Loop Quantum Cosmology, The Big Bang Theory, Inflationary Universe Theory, and the No-Boundary Proposal. Among these, the Big Bang theory has been widely accepted by most scientists, with the Inflation theory serving as its complementary addition. On the other hand, theories such as the big rip, flat universe, and big crunch have also addressed the ultimate fate of the cosmos. However, T-Consciousness Cosmology presents a new hypothesis to explain how the universe was born from a black hole named the ‘Cosmic Black Hole,’ or the initial seed of the universe. This hypothesis not only addresses how this particular type of black hole forms, contingent on the reversion of the cosmos according to the Spherical Cosmos model but also details its fundamental differences from known black holes, referred to as “intra-cosmic black holes.” The reversion of the cosmos in the ‘Spherical Cosmos Model,’ is described through a mechanism known as space Rebound, which is distinct from the Big Crunch. The Terminal Edge of the cosmos is defined as the maximum radius at which space mesh is capable of rebound during the universe's volume increase. In the process of the rebound of space to its ultimate extent, objects within the cosmos face complete disintegration and transform into waves called absolute waves. Due to the inherent rotation of the cosmos and its reversion from the Terminal Edge, these waves collide and create gravitational centers in the central regions of the spherical cosmos, forming new types of matter known as light-dark matter, dark-dark matter, and thermal matter. Each of these mentioned materials represents a new type of matter introduced by T-Consciousness Cosmology. Additionally, according to this model, the cosmos contracts into a very tiny point with a final quench, where all types of matter and fundamental forces unite, forming a new type of absolute matter called ‘Taheri Absolute Matter’ (TAM). The spherical cosmos model also divides time into various types: ‘Longitudinal’ and ‘Transverse,’ and unlike the theory of relativity, where time is considered a dimension, it classifies it as one of the types of transverse time introduced as an entropic force. In essence, this type of force (time) acts against the force of gravity and, by disintegrating all types of objects from fundamental to large scale, acts as an agent of stress or tension release from the space mesh.

A hypoplastic model for pre- and post-liquefaction analysis of sands

This article proposes an extended constitutive model for liquefaction analysis of sands. The proposed model is formulated based on the hypoplastic model for granular soils by von Wolffersdorf (1996), enhanced with Intergranular Strain Anisotropy by Fuentes et al. (2019), which is usually referred to as ISA-hypoplasticity. The proposed extended model includes some modifications that are indispensable for the correct prediction of liquefaction-related analysis: (i) a new Lode-angle-dependent function for post-liquefaction shear strain accumulation, (ii) a modification for fabric change effects, (iii) the theory of the so-called semifluidized state. The first modification allows the model to predict shear strain accumulation in extension and compression during cyclic mobility. The second and third modifications, were initially developed by Liao et al. (2022) for hypoplasticity with conventional intergranular strain based on the pioneer work by Barrero et al. (2020) for Sanisand, and enable the model to reproduce fabric change effects upon loading reversal, and stiffness and dilatancy degradation at low effective stress levels, respectively. With the consideration of the new Lode-angle function, the proposed model realistically predict the increasing shear strain accumulation in both extension and compression without adopting a circular critical state surface, as adopted in Liao et al. (2022). The proposed model was carefully calibrated and validated based on a series of monotonic and cyclic triaxial tests on Zbraslav and Karlsruhe fine sands, considering various testing conditions. The comparison between experimental measurements and numerical predictions of undrained cyclic tests suggests that the proposed model accurately describes the pre- and post-liquefaction stages, as well as the stress attractors.

Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog.

In this study, we investigated the antioxidant potential of a novel ascorbic acid analog, DsD, assessing its interactions with the methylperoxyl (CH3OO·) radical in aqueous and lipid environments. Our focus was on understanding the acid-base equilibrium and how pH affects DsD's primary reaction mechanisms. Our findings indicate a marked preference for hydrogen atom transfer in lipid media, contrasting with sequential proton loss electron transfer (SPLET) in aqueous solutions. Remarkably, DsD's radical scavenging activity significantly outperforms ascorbic acid, being 4.05 and 9469.70 times more potent in polar and lipid contexts, respectively. This suggests DsD's superior efficacy as an antioxidant, potentially offering enhanced protection in biological systems. Additionally, we have demonstrated DsD's synthetic feasibility through a straightforward condensation reaction between ascorbic acid and 1,2-diaminoethane, followed by comprehensive physicochemical and spectroscopic characterization. All computational analyses in this study were conducted using the Gaussian 09 software suite, employing the M05-2X functional and the 6-31 + G(d) basis set. Enthalpy calculations were executed under standard conditions (298.15 K and 1 atm), incorporating appropriate thermodynamic corrections. Rate constants were evaluated using transition state theory (TST), and the overall assessment of radical scavenging activity was guided by the Quantum Mechanics-based Test for Overall Radical Scavenging Activity (QMORSA) protocol.

Theoretical Study of the Decomposition Reactions of 2-Vinylfuran.

With the development of new synthetic methods, 2-vinylfuran (V2F) has become a potential renewable biofuel. In this work, the potential energy surfaces for the V2F unimolecular dissociation reaction, the H-addition reaction, and the H-abstraction reaction were constructed at the G4 level. The temperature- and pressure-dependent rate constants for the relevant reactions on the potential energy surfaces were calculated by solving the master equation based on the transition state theory and Rice-Ramsperger-Kassel-Marcus theory. The results show that the rate constant for the intramolecular H-transfer reaction of V2F with H atoms from the C(5) site to the C(4) site to form 2-vinylfuran-3(2H)-carbene, followed by the decomposition to form h145te3o, is the highest. The rate constants for the H-abstraction reaction of V2F with H atoms were the largest at C(6) on the branched chain, followed by C(7), and the rate constants for the H-abstraction reaction at C(3), C(4), and C(5) on the furan ring were not competitive. Negative temperature coefficient effects are observed for the rate constants of the addition reactions of V2F with H atoms at low pressures, with the H-addition rate constant at the C(5) site being the largest. This work not only provides the necessary rate constants for the reaction mechanism of V2F combustion but also provides theoretical guidance for the practical application of furan-based fuels.

Theoretical Investigation on the H Atom Abstraction Reaction from C1-C4 Alkanes and Alkenes by ṄH2 Radicals.

The H atom abstraction reactions from alkanes and alkenes by ṄH2 are decisive in predicting the combustion characteristics of NH3/CxHy binary fuels. Theoretical investigation is carried out on the energy barriers of H atom abstraction reactions from C1-C4 alkanes/alkenes by ṄH2 radicals at the QCISD(T)/CBS//M06-2X/6-311++G(d,p) level of theory. Single-point energies of each species are computed using QCISD(T)/cc-pVDZ, TZ level of theories with basis set corrections from MP2/cc-pVDZ, TZ, and QZ methods. One-dimensional hindered rotor potentials are obtained by the M06-2X/cc-pVTZ method with 10° increment. Rate constants of each channel across temperatures of 298.15-2000 K are calculated by solving the RRKM/Master Equation with conventional transition state theory. For alkanes, rate constants order follows ktertiary> ksecondary> kprimary, while for alkenes the order follows kallylic> kprimary> kvinylic. Among the vinylic carbon sites within the same alkene species, the hydrogen atom sharing the same carbon with the allylic carbon on the C-C double bond is the preferred site for the H atom abstraction reaction. The branching ratio results indicate that the abstraction from tertiary or secondary carbon sites on alkanes and allylic carbon sites on alkenes are dominating during the investigated temperature range but become less important as the temperature increases. The data provided in this work are in good agreement with the literature data, but for the ṄH2+alkenes system, the literature data are scarce and further investigation is needed.

Kinetics of dissociative congruent evaporation based on the transition state theory

Kinetics of dissociative congruent evaporation based on the transition state theory

Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers.

This project performed quantum chemical computation, through kinetic and thermodynamic analyses to compare relative reactivity, reaction rate, and equilibrium composition from the possible pathways in connection with stabilizer-nitrodioxide reactions to determine the stability of the materials for practical application. Corresponding achievements have promoted the use of N-methyl-p-nitroaniline (MNA) and dinitrophenyl malonamide series (M3, M4, and M5) stabilizers as high priorities for selection. The Gaussian 09 program (G09) (Frisch et al 2009) and density functional theory (DFT) calculations with the B3LYP/6-31G(d,p) function were performed to obtain related geometric and thermodynamic energy data for the molecular systems in this study. The synchronous transit-guided quasi-Newton method (STQN) (Peng and Schlegel Isr J Chem 33:49, 1993) was applied through the QST3 procedure to identify single imaginary frequency-valued transition-state species. The related reaction rate constant (k) and pre-exponential factor (A) were obtained, based on transition state theory (Su 2008), using Eqs. 11 and 12.

Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation.

Previous experimental studies have shown that the isomerization reaction of previtamin D3 (PreD3) to vitamin D3 (VitD3) is accelerated 40-fold when it takes place within a β-cyclodextrin dimer, in comparison to the reaction occurring in conventional isotropic solutions. In this study, we employ quantum mechanics-based molecular dynamics (MD) simulations and statistical multistructural variational transition state theory to unveil the origin of this acceleration. We find that the conformational landscape in the PreD3 isomerization is highly dependent on whether the system is encapsulated. In isotropic media, the triene moiety of the PreD3 exhibits a rich torsional flexibility. However, when encapsulated, such a flexibility is limited to a more confined conformational space. In both scenarios, our calculated rate constants are in close agreement with experimental results and allow us to identify the PreD3 flexibility restriction as the primary catalytic factor. These findings enhance our understanding of VitD3 isomerization and underscore the significance of MD and environmental factors in biochemical modeling.

The longitudinal relations between mental state talk and theory of mind

BackgroundPrevious investigations of associations between children’s Theory of Mind (ToM) and parents’ use of words relating to mental states (or mental state talk; MST) have predominantly been performed using cross-sectional designs and false belief tasks as indicators of ToM.MethodsWe here report a longitudinal study of 3–5 year-olds (n = 80) investigating ToM development using the ToM scale and three different parental MST types: the absolute frequency of words, the proportions of words, and the vocabulary size.ResultsOur results revealed significant relations between all parental MST types and later child ToM. Proportions of parental MST were most often related to the children’s ToM at 4 years of age. However, the rate at which the children developed ToM from 3 to 5 years of age was associated with the other two parental MST type measures, namely, absolute frequency and vocabulary size. Additionally, our analyses revealed that parents’ use of cognitive MST words (e.g., think, or know) were most frequently associated with children’s ToM at 4 years of age compared to emotion and desire-related MST words.ConclusionsWe conclude that the parental ability to capture the thoughts, beliefs, and knowledge present in different scenarios is associated with children’s ability to understand other minds. Moreover, parents’ way of talking about the mental states of others is associated with their children’s ability to understand and further develop ToM.

Nickel perovskite catalysts for ammonia decomposition: DFT calculations and microreaction kinetics

Combining policy guidance, catalyzing ammonia decomposition to produce hydrogen is a new concept for hydrogen energy supply. Alkaline carriers can effectively improve the ammonia decomposition activity on the catalyst by adjusting the dispersion of nickel (Ni) and controlling the size of Ni. However, the activity of Ni-based perovskite catalysts does not seem to be entirely affected by the above factors. Exploring the mechanism of Ni and perovskite alkaline carrier surfaces through theoretical calculations provides deeper theoretical guidance for ammonia (NH3) decomposition. This study uses periodic density functional theory calculation methods to investigate the reaction paths and energy distribution of monomeric ammonia and dimeric ammonia on a nickel-doped barium zirconate (Ni/BaZrO3) catalyst. Molecular dynamics simulations, Bader charge analysis, and density of states assist in understanding the adsorption states of NH3 and the catalytic decomposition mechanism. The energy barriers for N-H bond breaking and nitrogen generation reactions of Ni clusters loaded on the BaZrO3 surface (Ni4/BaZrO3) were compared and analyzed. The results show that Ni/BaZrO3 is more conducive to ammonia decomposition, with a maximum reaction barrier of 0.90 eV. The catalytic activity of the catalyst under oxygen vacancy conditions was further examined. By comparing the mechanisms of dimeric ammonia decomposition on the clean catalyst surface and the oxygen vacancy catalyst surface, it was found that the presence of oxygen vacancies facilitates ammonia decomposition, but Ni doping provides more effective assistance for N-H bond breaking. The rate constant for ammonia decomposition was calculated using transition state theory. This work not only provides theoretical references for the decomposition mechanism of NH3 in Ni-based perovskite materials but also provides kinetic data for the kinetic modeling of NH3 decomposition.