Theoretical Investigation Research Articles

Highly interweaved carbonaceous interlayer synchronously decorated by foreign atoms and metals for adsorbing and catalyzing polysulfides in lithium-sulfur batteries

A highly interweaved carbonized bacterial cellulose (CBC) decorated by heteroatoms and metallic nanoparticles was fabricated through initial coating of a metallic coordination polymer onto BC nanofibers followed by carbonization. The carbonaceous CBC networks not only efficiently transfer electrons but also entrap the soluble polysulfides by physical interception. Moreover, the polar ingredients of foreign atoms and metals on CBC networks enable a favorable chemisorption toward polysulfides, and meanwhile the embedded metallic nanoparticles promote the conversion kinetics via electrocatalysis. Theoretical simulation and experimental investigation co-confirm that the decorated Ni species greatly enhance the adsorption capability towards polysulfides, as well as reduce the energy barrier of the rate-determining step via electrocatalysis. As a consequence, the lithium-sulfur batteries equipped with the optimal Ni-NCBC interlayer exhibited relatively high specific capacity (1245 mAh g−1 at 0.2 A g−1), superior rate capability (820 mAh g−1 at 4.0 A g−1), and stable cycling performance (73.2 % capacity retention after 1000 cycles). This work proposes a facile strategy to synchronously incorporate heteroatoms and metallic decorations into highly conductive nanofibrous networks for alleviating the shuttling effects of polysulfides effectively.

Predicting potential hard materials in Nb[sbnd]B ternary boride: First-principles calculations

To identify potential superhard materials, we conducted a comprehensive theoretical investigation of the thermodynamic and kinetic stability, mechanical properties, electronic structure, Debye temperatures and melting point of sixteen ternary transition metal borides NbTMBx (x = 1, 2, 4 and TM = Ti, V, Fe, Co, Ni, Zr, Ru, Hf, W, Os) using first-principles methods. Our findings indicate that, with the exception of NbFeB, NbRuB, and NbWB, all other borides exhibit both thermodynamic and kinetic stability. Notably, NbTiB4, NbVB4, NbZrB4 and NbHfB4 demonstrate superior hardness and enhanced resistance to deformation, with NbTiB4 showing an impressive hardness value of 40.84 GPa, positioning it as a promising candidate for superhard materials. Both NbVB4 and NbTiB4 have very high Debye temperatures and melting points and can be used in high temperature environments. We further explored the mechanical properties of NbTiB4 at elevated temperatures by employing a combination of first-principles and quasi-static methods. Our analysis reveals that the elastic constants and moduli of NbTiB4 decrease with increasing temperature. Additionally, bonding analysis indicates that all NbB ternary borides exhibit hybridization involving metallic, ionic, and covalent interactions, resulting in the formation of exceptionally strong covalent bonds between boron atoms.

Experimental and theoretical investigation of Chronic Lymphocytic Leukemia cell's viscoelastic contact mechanics using atomic force microscope

Chronic Lymphocytic Leukemia (CLL) is a type of cancer usually appearing in old age. In this research, a method for detecting CLL cells in young age through the analysis of geometrical and mechanical properties of human Leukocytes has been presented. For this purpose, the CLL cells are cultured and their geometric characteristics, adhesion force, and contact behavior have been examined using an Atomic Force Microscope (AFM) device. Subsequently, the obtained experimental results have been compared with the geometric and mechanical properties of Leukocytes. Furthermore, the manipulation process has been mathematically modeled using different adhesive and non-adhesive contact theories. The results showed that blood cancer cells have up to 8.17% smaller dimensions and up to 23.57% greater elastic modulus compared to leukocytes.

Theoretical investigation of multipulse femtosecond laser processing on silicon carbide: ablation, shielding effect, and recast formation

In this study, we propose a transient multi-physics coupling model for ultrafast laser ablation based on the material point method (MPM). By employing the continuum assumption for material, heat transfer equation and particle phase change, as well as spatial discretization of the model, we achieve simulations of various coupled physical phenomena such as material temperature, phase change, stress, and recast layer formation. In terms of time, we simulate laser processing processes with up to 1000 pulses. The model is validated by comparing with experimental results on ablation morphology, recast layer formation from melted particles, and surface oxidation. The proposed model accurately captures the multi-physics aspects of ultrafast laser ablation processes in SiC ceramics. The experimental validation confirms the model’s reliability and offers valuable insights into the underlying physical phenomena.

Efficient Visible‐Light‐Induced π‐Extension of Perylene Tetraesters: An Investigation on Regioselectivity

The present study discloses a highly efficient visible‐light‐induced π‐extension of perylene tetraesters and discussion on the regioselectivity in the photocyclization. We initially found that π‐extension reaction of 3,4‐dimethoxyphenyl perylene tetraester smoothly proceeded by only irradiating blue LED with a complete regioselectivity. Investigations of the photocyclization with various substrates revealed the relationship between the regioselectivity and electron‐donating/withdrawing effects of the substituents on the aromatic groups. Moreover, theoretical investigation suggested the importance of bond alteration in the aromatic groups: cyclization proceeds preferentially at shorter C‐C bonds with higher double bond characters. The findings will open new possibilities for the practical synthesis of custom‐designed π‐extended perylene materials.

Two-dimensional BiSbTeX2 (X = S, Se, Te) and their Janus monolayers as efficient thermoelectric materials.

Today, there is a huge need for highly efficient and sustainable energy resources to tackle environmental degradation and energy crisis. We have analyzed the electronic, mechanical and thermoelectric (TE) characteristics of two-dimensional (2D) BiSbTeX2 (X = S, Se and Te) and Janus BiSbTeXY (X/Y = S, Se and Te) monolayers by implementing first principles simulations. These monolayers' dynamic stability and thermal stability have been demonstrated through phonon dispersion spectra and ab initio molecular dynamics (AIMD) simulations, respectively. The band structure of these monolayers can be tuned by applying uniaxial and biaxial strains. The investigated lattice thermal conductivity (κl) for these monolayers lies between 0.23 and 0.37 W m-1 K-1 at 300 K. For a more precise calculation of the scattering rate, we implemented electron-phonon coupling (EPC) and spin-orbit coupling effects to calculate the transport properties. For p(n)-type carriers, the power factor of these monolayers is predicted to be as high as 2.08 × 10-3 W m-1 K-2 and (0.47 × 10-3 W m-1 K-2) at 300 K. The higher thermoelectric figure of merit (ZT) of p-type carriers at 300 K is obtained because of their very low value of κl and high power factor. Our theoretical investigation predicts that these monolayers can be potential candidates for fabricating highly efficient thermoelectric power generators.

Construction of a Fluorinated-Anion Pillared Metal-Organic Framework Exhibiting Dual-Pore Architecture for Simultaneous Enhancement of C2H2 Adsorption Capacity and Selectivity.

Physisorption-based separation processes represents a promising alternative to the conventional thermally driven methods, such as cryogenic separation. However, a significant challenge lies in balancing the trade-off between adsorption capacity and selectivity of adsorbents. In this study, we introduce a novel fluorinated-anion pillared metal-organic frameworks (APMOFs) featuring a dual-pore architecture, constructed using a pyridine-oxazole bifunctional ligand. The inherent low symmetry of the ligand leads to significant distortion of the fluorinated-anion pillars, resulting in a distinctive type of APMOFs characterized by dual-pore architecture. On pore structure with constrict pore width is enriched with a high density of anion fluorinated pillars, offering numerous active sites advantageous for enhancing separation selectivity. Concurrently, the other pore structure exhibits larger dimensions, facilitating increased gas molecule accommodation and thereby augmenting adsorption capacity. Gas sorption studies reveal a substantial C2H2 adsorption capacity and a high C2H2/CO2 separation selectivity. Breakthrough experiments confirm its exceptional separation performance, while theoretical investigations elucidate a sequential adsorption process within these APMOFs, underscoring the efficacy of this strategy in overcoming trade-off limits in adsorbents.

Optimization, experimental and theoretical investigation of modified guar-gum and poly(acrylic acid) based smart hydrogel for controlled release applications in the agricultural field

A series of smart polymer hydrogels with good uptake and controlled release characteristics were synthesized free-radically by growing poly(acrylic acid) on allylated guar gum using ammonium persulfate as an initiator and trimethylolpropane triacrylate as the crosslinker. The synthesized hydrogels were evaluated using FT-IR and NMR for their structure, thermo-gravimetric analysis (TG) to measure thermal stability, and scanning electron microscopy (SEM) to analyze surface morphology and swellability by gravimetric method under different pH and temperature conditions. The soil moisture content and gel fractions were measured using gravimetric methods. Additionally, a theoretical investigation was also performed to assess the urea-holding capacity of the synthesized hydrogel matrix using density functional theory (DFT) calculations. The uptake study revealed that the hydrogel with optimized monomer feed composition absorbed 851 g/g of water, 78 % and 67 % of urea from 0.5 % and 1 % urea solutions respectively under ambient conditions. The release study showed that 56 and 47 % of absorbed urea were released over 15 days from the urea-loaded hydrogels (0.5 % and 1 % urea solutions respectively). The uptake mechanism obeyed the non-Fickian and first-order kinetics models. The experimental evaluation and DFT calculations conveyed that the synthesized hydrogel could act as a candidature matrix for the controlled release of water and fertilizer in the agricultural field.

Stereoelectronic Tuning of Bioinspired Nonheme Iron(IV)-Oxo Species by Amide Groups in Primary and Secondary Coordination Spheres for Selective Oxygenation Reactions.

Two mononuclear iron(II) complexes, [(6-amide2-BPMEN)FeII](OTf)2 (1) and [(6-amide-Me-BPMEN)FeII(OTf)](OTf) (2), supported by two BPMEN-derived (BPMEN = N1,N2-dimethyl-N1,N2-bis(pyridine-2-yl-methyl)ethane-1,2-diamine) ligands bearing one or two amide functionalities have been isolated to study their reactivity in the oxygenation of C-H and C═C bonds using isopropyl 2-iodoxybenzoate (iPr-IBX ester) as the oxidant. Both 1 and 2 contain six-coordinate high-spin iron(II) centers in the solid state and in solution. The 6-amide2-BPMEN ligand stabilizes an S = 1 iron(IV)-oxo intermediate, [(6-amide2-BPMEN)FeIV(O)]2+ (1A). The oxidant (1A) oxygenates the C-H and C═C bonds with a high selectivity. Oxidant 1A, upon treatment with 2,6-lutidine, is transformed into another oxidant [{(6-amide2-BPMEN)-(H)}FeIV(O)]+ (1B) through deprotonation of an amide group, resulting in a stronger equatorial ligand field and subsequent stabilization of the triplet ground state. In contrast, no iron-oxo species could be observed from complex 2 and [(6-Me2-BPMEN)FeII(OTf)2] (3) under similar experimental conditions. The iron(IV)-oxo oxidant 1A shows the highest A/K selectivity in cyclohexane oxidation and 3°/2° selectivity in adamantane oxidation reported for any synthetic nonheme iron(IV)-oxo complexes. Theoretical investigation reveals that the hydrogen bonding interaction between the -NH group of the noncoordinating amide group and Fe═O core smears out the equatorial charge density, reducing the triplet-quintet splitting, and thus helping complex 1A to achieve better reactivity.

Triggering Reversible Intercalation-Conversion Combined Chemistry for High-Energy-Density Lithium Battery Cathodes.

Combining intercalation and conversion reactions maximizes the utilization of redox-active elements in electrodes, providing a means for overcoming the current capacity ceiling. However, integrating both mechanisms within a single electrode material presents significant challenges owing to their contrasting structural requirements. Intercalation requires a well-defined host structure for efficient lithium-ion diffusion, whereas conversion reactions entail structural reorganization, which can undermine intercalation capabilities. Based on the previous study that successfully demonstrated reversible intercalation-conversion chemistry in amorphous LiFeSO4F, this study aims to provide an in-depth understanding on how this can be enabled. Experimental and theoretical investigations of a model system based on tavorite-structured LiFeSO4F revealed that amorphization governs the activation and reversibility of the combined reactions. Enhanced reversibility is achieved through the facile migration of transition metals within the amorphous matrix. Unexpectedly, it is found that amorphization also narrowed the voltage gap between the intercalation and conversion reactions. This voltage-gap reduction is explained by the thermodynamic metastability of the amorphous phase. The applicability of the approach to other intercalation hosts is further demonstrated, showing that amorphization enables reversible intercalation and conversion. These findings suggest a new strategy that leverages the full potential of intercalation and conversion reactions, introducing new avenues for cathode design.

Theoretical Insights into Off-Stoichiometric Zr(x)Ti(1-x)IrSb Half-Heusler Alloys: A First Principle Calculations.

This study presents a theoretical investigation into the phase stability, electronic, and optical properties of off-stoichiometric Zr_{x}Ti_{1-x}IrSb (x = 0, 0.0625, 0.1875, 0.25, 0.50, 0.75, 1) compounds. Using first-principles calculations, we explore how varying Zr and Ti concentrations can tune the electronic and optical properties of these half-Heusler alloys. The Structural, optical, and electronic properties were meticulously analyzed with both the GGA-PBE and Meta-GGA-SCAN approximations, as implemented in the Vienna Ab initio Simulation Package (VASP). The dynamical stability of these compounds was assessed using the Phonopy package. Our findings reveal that these alloys exhibit semiconductor behavior with tunable band gaps, and their optical properties show significant variation across different compositions, particularly in the visible light range. The compounds also demonstrate robust dynamical stability, indicating their potential for practical applications in electronic and optoelectronic devices. These results underscore the versatility of Zr_{x}Ti_{1-x}IrSb alloys and highlight their promise for next-generation technology.

Minimizing voltage losses in Sn perovskite solar cells by Cs2SnI6 passivation

AbstractStability and oxidation are major bottlenecks in improving the performance of Sn‐based perovskite solar cells. In this study, we present the formation of an n‐type Cs2SnI6 double‐perovskite (Sn‐DP) layer on a (PEAI)0.15(FAI)0.85SnI2 perovskite (Sn‐P) layer using an orthogonal solution‐processable spray‐coating method. This novel approach achieves a minimized Voc loss of 0.38 V and a PCE of 12.9% under 1 sun conditions. The n‐type DP layer effectively passivates tin vacancies, suppresses Sn2+ oxidation, reduces defects, and enhances electron extraction. Furthermore, the Sn‐DP/Sn‐P‐based solar cells exhibit excellent light‐soaking stability for 1000 h in the air under continuous one sun illumination, which is attributed to the stable Sn4+ state of the DP layer. Our experimental and theoretical investigations reveal that the type‐II band alignment between Sn‐DP and Sn‐P enhances the stability of the solar cells. The proposed Sn‐DP/Sn‐P architecture offers a promising pathway for developing Sn‐based solar cells.image

Theoretical Investigation of the Reaction of O(1D) with Formamide.

Carbamic acid (H2NCOOH) is a small organic molecule that is terrestrially unstable in condensed phases under ambient conditions but could survive in the low densities and temperatures of the interstellar medium. In this work, the reaction of formamide (H2NCOH) and electronically excited oxygen atoms in the 1D state, namely, O(1D), has been investigated computationally to determine the feasibility of carbamic acid production. Geometries for carbamic acid and other potential reaction products have been calculated, as well as all pertinent transition states. In addition, harmonic and anharmonic frequency calculations were performed to determine quartic and sextic centrifugal distortion constants for all products. This work enables spectroscopic predictions that can guide the experimental search for carbamic acid. Presented here are the calculations, geometries, molecular constants, and spectral predictions for possible products of the reaction between formamide and O(1D), as well as a discussion of which products are favored.

Insights into the hydrogenation reaction degradation mechanisms of lignin model compound using density functional theory methods

Lignin through pyrolysis results in a liquid byproduct that contains a significant proportion of phenolic compounds, which can be subsequently enhanced into aromatic hydrocarbons using hydrogenation methods. To comprehend the reaction mechanism of the lignin hydrogenation process, we conducted theoretical investigations on the hydrogenation reaction process of different phenolic lignin model compounds by theoretical calculation method M06-2X/6–31++G(d,p). Different potential reaction routes were developed for the hydrogenation process of lignin model compounds, and the thermodynamic and kinetic properties of key reaction steps in each pathway were computed. The calculated results indicate that the hydrogenation reaction process of lignin model compounds, the aromatic compound, CH2O, H2O, and CH3OH may be the products that emits firstly in lignin hydrogenation reaction process. And the presence of methoxyl and hydroxyl substituents on the benzene ring does not significantly impact the hydrogenation process of lignin model compounds. Furthermore, the hydrogenation reaction in lignin model compounds exhibits a high energy barrier of approximately 300.0 kJ/mol. Thus, the hydrogenation process of lignin necessitates either appropriate modifications to the depolymerization conditions or the introduction of a catalyst. This work offers a theoretical foundation for advancing the research on lignin of hydrogenation and achieving optimal resource utilization.

A Theoretical and Experimental Investigation of the Effects of Inverted Wings Modifications on the Stability and Aerodynamic Performance of a Sedan Car at Cornering

ABSTRACTThis research examines the impact of cornering on the aerodynamic forces and stability of a Nissan Versa (Almera) passenger sedan car by introducing novel modifications. These modifications included single inverted wings with end plates as a front spoiler, double‐element inverted wings with end plates as a rear spoiler, and incorporating the ground as a diffuser under the car trunk. The goal is to enhance the performance and stability of conventional passenger cars. To ensure the accuracy of the numerical data, the study utilized multiple methodologies to model the turbulence model, ultimately selecting the most suitable option. This involved comparing numerical data with wind tunnel experimental data using force balance and pressure distribution. Once validated, the computational fluid dynamics (CFD) was employed to analyze the vehicle's aerodynamic performance relative to the straight‐line condition under cornering conditions. The car simulation in a cornering condition was conducted at a representative Reynolds number based on the vehicle length of about 1.3 × 107. The study discovered that asymmetry was a recurring theme regarding surface pressure distribution, with greater prominence under cornering conditions. All modified models exhibited a more favorable lift‐to‐drag ratio than the baseline, indicating improved aerodynamic efficiency. The underbody double‐element diffuser proved most effective for enhancing fuel efficiency and stability. Mesh refinement with a polyhedral algorithm consisting of 11.27 million elements and a computational domain with a frontal area of 91.8 m2 and a curved length of 31 m (˜7 times car length) was crucial for achieving accurate and repeatable results. The study employed multiple turbulence models within the CFD framework. The realizable k‐ε model was chosen due to its balance between accuracy and computational cost for all Nissan Versa models. These findings are limited to the selected parameters and wind tunnel conditions, and further investigations might be needed for extreme driving scenarios.

Excited-State Decay and Photolysis of O-Nitrophenol before Proton Transfer. I: A Theoretical Investigation in the Microsolvated Atmospheric Environment.

As a potential source of the hydroxyl (OH) radical and nitrous acid (HONO), photolysis of o-nitrophenol (ONP) is of significant interest in both experimental and theoretical studies. In the atmospheric environment, the number of water molecules surrounding ONP changes with the humidity of the air, leading to an anisotropic chemical environment. This may have an impact on the photodynamics of ONP and provide a mechanism that differs from previously reported ones in the gas phase or in solution. Herein, the high-level MS-CASPT2//CASSCF method was performed to elucidate the excited-state decay and the generation of the OH radical for ONP before proton transfer in the microsolvated surrounding. We found that the varying number of water molecules affects the ground-state structures and alters the energy levels of nπ* and ππ* at the Franck-Condon (FC) region. Nevertheless, this is not the case for the excited-state minima, which exhibit very similar adiabatic excitation properties. In addition, the presence of water molecules also significantly influences the intersection structures since hydrogen bonds will hinder or alleviate the rotation or pyramidalization of the nitro (NO2) group. This will, in turn, change the excited-state relaxation mechanism of ONP. Finally, we speculated that the OH radical might be formed in the hot ground state of ONP in the microsolvated surrounding after exploring all possible electronic states.

Effects of functional groups on ESIPT and antioxidant activity of apigenin: A non-existent enol* state fluorescein

The development and enhancement of antioxidant drugs, which are aimed at mitigating DNA damage, mutations, and cancer, are of paramount significance in the biomedical sphere. In recent years, antioxidant drug molecules with photoluminescence have sprung up like mushrooms. Apigenin (AP), characterized by its distinctive property of excited state intramolecular proton transfer (ESIPT), plays a pivotal role in mediating antioxidant and anticancer activities. Despite being a representative molecule of the non-existent enol form (E*) state with ESIPT nature, there is a notable lack of theoretical investigations into its antioxidant properties. Herein, density functional theory (DFT) and time-dependent DFT methodologies were utilized to explore the effects of various functional groups on AP molecules in a methanol solvent. Studies have demonstrated that for the non-existent E* state fluorescence molecule AP, the ESIPT process can significantly enhance the antioxidant potency of AP and its derivatives. However, the introduction of electron-withdrawing groups significantly accelerated the ESIPT process while simultaneously suppressing the antioxidant activity of AP-CN. Conversely, the incorporation of electron-donating groups effectively inhibited the ESIPT process, yet markedly enhanced the antioxidant activity of AP-NH2. This investigation furnishes vital perspectives and sources of reference for the conception and advancement of groundbreaking antioxidant medications that aim to tackle non-existent E* state molecules.

Theoretical and numerical investigations of the floor failure characteristics affected by coal mining near complex fault structures

Water inrush from underlying aquifers under the synergistic action of complex faults and mining activities seriously threatens the mining of coal seams in North China. The failure characteristics of the coal seam floor under complex fault conditions are the keys to understanding the water inrush mechanism during mining. To investigate floor failure characteristics and water inrush mechanisms influenced by complex fault structures, theoretical analysis and numerical simulation were carried out. An improved theoretical model is first proposed, including complex fault structures such as horst, graben, and step fault structures. The calculation formula for waterproof coal pillars under complex fault conditions is established based on the improved theoretical model. The failure and displacement characteristics of the coal floor under complex faults are analyzed via numerical simulation. Compared with those under normal mining conditions, the theoretical and numerical simulation results reveal the following: (1) Under the horst structure, the floor failure characteristics show an increase in the compression failure area on both sides, and shear failure occurs on the large-dip fault side. The simulation results reveal that the failure width on the large-dip fault side increases by 25%, indicating a failure trend toward the large-dip fault side. The width of waterproof coal pillars needs to be increased by 20% to ensure mining safety. (2) Under the graben structure, the floor failure characteristics show an increase in the compression failure area on both sides, and shear failure occurs on the small-dip fault side. The simulation results reveal that the failure width on the small-dip fault side increases by 25%, indicating a failure trend toward the small-dip fault side. The width of waterproof coal pillars needs to be increased by 40% to ensure mining safety. (3) Under the step fault structure, the floor failure characteristics show compression failure on both sides, increasing the floor compression failure area on the large-dip fault side. The simulation results show that the failure width on the small-dip fault side increases by 15%, the large-dip fault side increases by 50%, and the floor failure depth increases by 20%. The width of waterproof coal pillars needs to be increased by 50% to ensure mining safety.

Synergetic Effect of Heterojunction and Sulfur Vacancy on ZnIn2S4/CeO2 to Enhance the Photocatalytic Performance of 5‐Hydroxymethylfurfural into 2,5‐Diformylfuran

AbstractThe efficient separation of photocarriers and facile generation of superoxide radicals are crucial for enhancing the performance of photocatalysts in the selectively photo‐oxidizing 5‐hydroxymethylfurfural (HMF) into 2,5‐diformylfuran (DFF). Herein, a ZnIn2S4/CeO2 composite with S‐scheme heterojunction and sulfur vacancies (SV) is successfully developed through a one‐step hydrothermal method. The optimal catalyst (SV‐ZnIn2S4/CeO2) exhibits excellent catalytic activity with 100% conversion of HMF and 96.1% selectivity of DFF in 80 min under ambient conditions, the production rate of DFF is up to 952.6 µmol g−1 h−1. Intriguingly, the performance remains significant even when the concentration of HMF is increased from 8 to 100 mм. Experimental and theoretical investigations discover that the synergistic effect of S‐scheme heterojunction and sulfur vacancies contribute to the separation of photocarriers and the activation of oxygen, which facilitate the generation of superoxide radicals, thus boosting the catalytic oxidation reactions.

Theoretical Investigation of Rate Coefficients and Dynamical Mechanisms for N + N + N Three-Body Recombination Based on Full-Dimensional Potential Energy Surfaces

Three-body recombination reactions, in which two particles form a bound state while a third one bounces off after the collision, play significant roles in many fields, such as cold and ultracold chemistry, astrochemistry, atmospheric physics, and plasma physics. In this work, the dynamics of the recombination reaction for the N3 system over a wide temperature range (5000–20,000 K) are investigated in detail using the quasi-classical trajectory (QCT) method based on recently developed full-dimensional potential energy surfaces. The recombination products are N2(X) + N(4S) in the 14A″ state, N2(A) + N(4S) in the 24A″ state, and N2(X) + N(2D) in both the 12A″ and 22A″ states. A three-body collision recombination model involving two sets of relative translational energies and collision parameters and a time-delay parameter is adopted in the QCT calculations. The recombination process occurs after forming an intermediate with a certain lifetime, which has a great influence on the recombination probability. Recombination processes occurring through a one-step three-body collision mechanism and two distinct two-step binary collision mechanisms are found in each state. And the two-step exchange mechanism is more dominant than the two-step transfer mechanism at higher temperatures. N2(X) formed in all three related states is always the major recombination product in the temperature range from 5000 K to 20,000 K, with the relative abundance of N2(A) increasing as temperature decreases. After hyperthermal collisions, the formed N2(X/A) molecules are distributed in highly excited rotational and vibrational states, with internal energies mainly distributed near the dissociation threshold. Additionally, the rate coefficients for this three-body recombination reaction in each state are determined and exhibit a negative correlation with temperature. The dynamic insights presented in this work might be very useful to further simulate non-equilibrium dynamic processes in plasma physics involving N3 systems.