Diffusion Channels Research Articles

The evolution behavior and mechanism of γ' particles during hot deformation in a new P/M nickel-based superalloy

Double-cone (DC) hot compression experiments were carried out for the hot extruded (HEXed) new powder metallurgy (P/M) nickel-based superalloy A1, and the evolution behavior, mechanism of γ' particles in the process of hot deformation of A1 alloy were investigated. The consequences indicate that a rise in strain and strain rate promotes the dissolution of secondary γ' phases (γ's) as well as the dissolution and precipitation of primary γ' phases (γ'p), and the deformation temperature mainly promotes the dissolution of γ' particles. The distribution of γ' particles in the deformed and dynamic recrystallized (DRXed) grains is different, and the grain boundary (GB) migration that occurs during DRX leads to the dissolution and reprecipitation of γ' particles at the interface front. Dislocation accumulation leads to the deformation of γ' particles, which are elongated along the vertical strain direction. Some of the γ'p split due to the stress concentration brought about by dislocation accumulation and the γ's are sheared by dislocations. The evolution of γ' particles is a diffusion-controlled process, and the GBs and dislocations can be used as an additional diffusion channel for solute elements.

Molecular Mechanism of Ciprofloxacin Translocation Through the Major Diffusion Channels of the ESKAPE Pathogens Klebsiella pneumoniae and Enterobacter cloacae.

Experimental studies on the translocation and accumulation of antibiotics in Gram-negative bacteria have revealed details of the properties that allow efficient permeation through bacterial outer membrane porins. Among the major outer membrane diffusion channels, OmpF has been extensively studied to understand the antibiotic translocation process. In a few cases, this knowledge has also helped to improve the efficacy of existing antibacterial molecules. However, the extension of these strategies to enhance the efficacy of other existing and novel drugs require comprehensive molecular insight into the permeation process and an understanding of how antibiotic and channel properties influence the effective permeation rates. Previous studies have investigated how differences in antibiotic charge distribution can influence the observed permeation pathways through the OmpF channel, and have shown that the dynamics of the L3 loop can play a dominant role in the permeation process. Here, we perform all-atom simulations of the OmpF orthologs, OmpE35 from Enterobacter cloacae and OmpK35 from Klebsiella pneumoniae. Unbiased simulations of the porins and biased simulations of the ciprofloxacin permeation processes through these channels provide insight into the differences in the permeation pathway and energetics. In addition, we show that similar to the OmpF channel, antibiotic-induced dynamics of the L3 loop are also operative in the orthologs. However, the sequence and structural differences, influence the extent of the L3 loop fluctuations with OmpK35 showing greater stability in unbiased runs and subdued fluctuations in simulations with ciprofloxacin.

An electrochemical sensor based on porous heterojunction hollow NiCo-LDH/Ti3C2Tx MXenes composites for the detection of quercetin in natural plants.

Cubic hollow-structured NiCo-LDH was synthesized using a solvothermal method. Subsequently, clay-like Ti3C2Tx MXenes were electrostatically self-assembled with NiCo layered double hydroxides (NiCo-LDH) to form composites featuring three-dimensional porous heterostructures. The composites were characterized using SEM, TEM, XRD, XPS, and FT-IR spectroscopy. Ti3C2Tx MXenes exhibit excellent electrical conductivity and hydrophilicity, providing abundant binding sites for NiCo-LDH, thereby promoting an increase in ion diffusion channels. The formation of three-dimensional porous heterostructural composites enhances charge transport, significantly improving sensor sensitivity and response speed. Consequently, the sensor demonstrates excellent electrochemical detection capabilityfor quercetin (Qu), with a detection range of 0.1-20 µM and a detection limit of 23 nM. Additionally, it has been applied to the detection of Qu in natural plants such as onion, golden cypress, and chrysanthemum. The recovery ranged from 97.6 to 102.28%.

Multicomponent hierarchical Cu-based advanced cathode for ultrahigh capacity rechargeable Cu-Zn battery

Rechargeable aqueous Zn-based batteries (RAZBs) have emerged as a practically attractive option for large-scale energy storage applications due to their cost-effectiveness, safety, eco-friendliness, and high theoretical capacity. Nonetheless, the application of RAZBs at the grid scale is restricted by the drawbacks of cathode that exhibit low capacities and poor durability. In this work, a multicomponent hierarchical Cu@CuO@Cu2O cathode with superior electrochemical energy storage performance has been successfully synthesized by a fairly simple calcination method. Benefiting from its large active area, fast ion diffusion channel, high conductivity, and synergetic effect between different components, the resulting Cu@CuO@Cu2O electrode exhibits ultrahigh specific capacity (40.2 mAh cm−2, 402 mAh cm−3 at 10 mA cm−2), excellent rate capability (24.8 mAh cm−2, 248 mAh cm−3 at 100 mA cm−2) and satisfactory cycling durability (71.5 % capacity retention after 3800 cycles). To our knowledge, such high areal/volumetric specific capacity ranks top among previously reported Cu-based electrode and other aqueous electrodes. Furthermore, the fabricated Cu@CuO@Cu2O//Zn battery achieves an extraordinary energy density of 24.5 mWh cm−2 and a remarkable cyclic capability of 91 % capacity retention after 3000 cycles, highlighting its potential for large-scale energy storage in RAZBs.

Surface weathering process of earthen heritage under dry-wet cycles: A case study of Suoyang City, China

Dry-wet cycle is a key factor in surface weathering of earthen heritage, which remains insufficiently explained. It involves the interaction of humidity, stress, and damage. Using the RFPA (realistic failure process analysis) numerical method, this study reproduced the processes of humidity diffusion, deformation, stress, and damage evolution under dry-wet cycles in the soil site of Suoyang City, China. The numerical results indicate that the drying phase following rainfall has the most significant deteriorative impact on the earthen heritage. The evaporation of surface moisture during this phase causes volume shrinkage, which in turn generates tensile stress and leads to the formation of numerous desiccation cracks. Desiccation cracks provide channels for moisture diffusion, which further exacerbates generation of the cracks, leading to a mutual promotion between the two phenomena. Furthermore, during the wetting phase, the model elements undergo hygroscopic expansion, resulting in a slight increase in strain and displacement. Previously formed cracks may exhibit temporary narrowing or closure, but will revert during the subsequent drying phase. Ultimately, the overall displacement increases with the number of dry-wet cycles. The findings provide a theoretical foundation for protection against surface weathering and other damage in earthen heritage in arid regions.

Synergistic enhancement of ion/electron transport by ultrafine nanoparticles and graphene in Li2FeTiO4/C/G nanofibers for symmetric Li-ion batteries

Low-cost Fe-based disordered rock salt (DRX) Li2FeTiO4 is capable of providing high capacity (295 mA h g−1) by redox activity of cations (Fe2+/Fe4+ and Ti3+/Ti4+) and anionic oxygen. However, DRX structures lack transport channels for ions and electrons, resulting in sluggish kinetics, poor electrochemical activity, and cyclability. Herein, graphene conductive carbon network permeated Li2FeTiO4 (LFT/C/G) nanofibers are successfully prepared by a facile sol-gel assisted electrospinning method. Ultrafine Li2FeTiO4 nanoparticles (2 nm) and one-dimensional (1D) structure provide abundant active sites and unobstructed diffusion channels, accelerating ion diffusion. In addition, introducing graphene reduces the band gap and Li+ diffusion barrier and improves the dynamic properties of Li2FeTiO4, thus achieving a relatively mild interfacial reaction and reversible redox reaction. As expected, the LFT/C/1.0G cathode delivers a remarkable discharge capacity (238.5 mA h g−1), high energy density (508.8 Wh kg−1), and excellent rate capability (51.2 mA h g−1 at 1.0 A g−1). Besides, the LFT/C/1.0G anode also displays a high capacity (514.5 mA h g−1 at 500 mA g−1) and a remarkable rate capability (243.9 mA h g−1 at 8 A g−1). Moreover, the full batteries based on the LFT/C/1.0G symmetric electrode demonstrate a reversible capacity of 117.0 mA h g−1 after 100 cycles at 50 mA g−1. This study presents useful insights into developing cost-effective DRX cathodes with durable and fast lithium storage.

The Method of Fictitious Negative Sources to Model Diffusive Channels With Absorbing Boundaries

The Method of Fictitious Negative Sources to Model Diffusive Channels With Absorbing Boundaries

Synergistic effect of holey graphene and CoSe2-NiSe2 heterostructure to enhance fast Na-ion transport

Inspired by the “Barrel principle” and based on the working principle of the “rocking chair”. We propose two shortboards that “bulk diffusion rate” and “ion reaction rate”, which affect the fast charging of sodium ion batteries (SIBs). The holey reduced graphene oxide (HrGO) with abundant nanopores provides longitudinal diffusion channels, enabling rapid Na+ diffusion along this direction, which solves the shortboard of bulk diffusion rate. Additionally, heterojunctions are considered a viable approach for enhancing fast Na+ storage performance by providing more storage sites and accelerating the kinetics of Na+ reaction, which solve the shortboard of ion reaction rate. Herein, we construct HrGO combined with CoSe2-NiSe2 heterojunctions has been rationally fabricated to synergistically enhance the ionic and electronic diffusion kinetics. As expected, the CoSe2-NiSe2/HrGO anode in SIBs shows an excellent fast-charging performance (392.4mAh/g at 15 A/g), surpassing most Co/Ni-based selenide anodes. Additionally, the assembled CoSe2-NiSe2/HrGO||NVP full cell delivers a high specific capacity of 116.1 and 95.4mAh/g at 0.1 and 20C, respectively, coupled with 97.8 % capacity retention rate for 100 cycles. Furthermore, we elucidate the mechanism of Na+ storage and fast transport through electrochemical kinetic analysis, in situ and ex situ characterizations, density functional theory (DFT) calculations, and distribution of relaxation times (DRT). Importantly, this study provides theoretical insights into accelerating rapid Na+ transfer.

Hierarchical ultra-thin porous Co3O4 nanosheets derived from mixed phase α- and β-Co(OH)2 for high sensitivity and ppb-level acetone sensing

Addressing the energy loss of carriers during transmission and achieving high sensitivity detection of target gases facilitates the synthesis of trace-level acetone sensors, which is of great significance in the fields of air quality early warning, health monitoring, and industrial safety monitoring. Here, we propose a strategy where, under hydrothermal conditions, the content of mixed-phase α- and β-Co(OH)2 is regulated by varying the protonation level of 2-methylimidazole in different solutions, leading to the formation of porous monocrystalline Co3O4 microflower structure. The microflower is assembled from ultrathin nanosheets, and the 3D-interconnected macroporous and mesoporous structure provides high surface area and gas diffusion channels. The monocrystalline and two-dimensional structures favor high carrier mobility, enhancing the signal-to-noise ratio. Furthermore, the thickness of the Co3O4 nanosheets is less than twice the Debye length, making their electrical properties completely dependent on surface. DFT calculations also indicate that the few layers Co3O4 model is conducive to acetone adsorption. The Co3O4 sensor exhibits exceptional gas sensing performance towards acetone, with favourable sensitivity (16.83 to 10 ppm), selectivity, and stability, as well as an ultra-low practical detection limit of 10 ppb. Rich point defects and line defects play a significant role in improving the surface activity of the sensitive material as well. This research offers a pathway for designing sensors with exceptional gas sensitivity by employing a straightforward method to control the morphology of sensitive materials, combined with defect engineering to enhance sensing activity.

Stable Dendrite-Free Room Temperature Sodium-Sulfur Batteries Enabled by a Novel Sodium Thiotellurate Interface.

The practical application of room-temperature sodium-sulfur (RT Na-S) batteries was severely hindered by inhomogeneous sodium deposition and notorious sodium polysulfides (NaPSs) shuttling. Herein, novel sodium thiotellurate (Na2TeS3) interfaces are constructed both on the cathode and anode for Na-S batteries to simultaneously address the Na dendritic growth and polysulfide shuttling. On the cathode side, a heterostructural sodium sulfide/sodium telluride embedded in a carbon matrix (Na2S/Na2Te@C) was rationally designed through a facile carbothermal reaction, where the Na2TeS3interface will be in-situ chemically obtained. Such an interface provides abundant electron/ion diffusion channels and ensures rich catalytic surfaces toward Na-S redox, which could significantly improve the utilization of active material and alleviate polysulfide shuttling in the cathode. On the anode side, the inevitable formation of soluble polytellurosulfides species will migrate on Na anode surface, finally constructing a compact and smooth solid-electrolyte Na2TeS3 interphase (SEI) layer. Such electrochemical formed Na2TeS3 interface can significantly enhance ionic transport and stabilize Na deposition, thus realizing dendrite-free Na-metal plating/stripping. Benefitting from these advantages, an anode-free cell fabricated with the Na2S/Na2Te@C cathode exhibits an ultrahigh initial discharge capacity of 634 mAh g-1 at 0.1 C, which could pave a new path to design high-performance cathodes for anode-free RT Na-S batteries.

Facilitating charge transport by phenyl-substitution and sulfate-intercalation on carbon nitride tubes for highly efficient photocatalytic hydrogen evolution

Despite challenges still remain, simultaneous regulation of light absorption, carrier separation and efficient exposed active sites of carbon nitride for the photocatalytic production of hydrogen (H2) are essential to help alleviate the energy crisis and achieve carbon neutrality. Using in-plane phenyl groups doping and interlayer sulfate groups modification, we demonstrated an eco-friendly and facile method for excogitating porous tubular graphitic carbon nitride (PhSO-TCN2.5). The PhSO-TCN2.5 has hollow tubular morphology with ultrathin pore walls, which offers more exposed active sites, shortened charge diffusion path and readily available diffusion channels. More importantly, the in-plane phenyl groups doping and interlayer sulfate groups modification enabled significant intense the visible light absorption, accelerated carrier transfer due to the electron transport channel between the interlayers. Meanwhile, PhSO-TCN2.5 possesses exceptionally adjusted band gap structure and more negative conduction band potential. Accordingly, the above synergistic effects contribute to the efficient photocatalytic efficiency in H2 evolution to 8709.29 μmol g−1 h−1. In addition to the apparent quantum yield of 12.0% at 420 nm, that far exceeds the reported tubular and functional group-modified carbon nitride photocatalysts. This document offers guidance on designing and producing photocatalysts with high efficiency.

Size-dependent activity modulation of supported Ni nanocatalysts for efficient solid-state hydrogen storage in magnesium

The activity of Nickel (Ni)-based catalysts strongly depends on their particle size and dispersion; however, achieving controllable preparation of uniform particle size with high activity remains a great challenge for Ni-based catalysts to promote efficient hydrogen storage. Here, we employ a facile Carbothermal Shock (CTS) method to obtain carbon fiber-loaded Ni-based nanocatalysts (Ni@CC) with high dispersibility and size-dependent properties, which can exhibit superior catalytic effects for solid-state hydrogen storage in MgH2. It was found that the shorter the CTS duration, the smaller the size of the Ni nanoparticles, and the better the catalytic effect. Among these, the MgH2-Ni@CC with a CTS duration of 30 s showed the best hydrogen storage performance. Its activation energy for hydrogen release was significantly decreased from 158.3 kJ⋅mol−1 for milled MgH2 to 98.6 kJ⋅mol−1. More importantly, the retention rate of hydrogen absorption capacity is 95.1 % after 30 cycles, which far exceeds the 65.5 % retention rate observed in milled MgH2. These property enhancements can be attributed to the presence of nano-sized Ni and its in situ derived Mg2Ni intermediate phases, which create more channels for hydrogen atoms diffusion. Meanwhile, the close contact between nano-Ni and the Mg/MgH2 matrix can provide active catalytic sites and low-energy interfaces for facilitating hydrogen adsorption and desorption. Our study presents a promising approach to significantly improve the hydrogen storage performance of MgH2 by modulating size-dependent catalytic activity.

Entropy-increased LiMn2O4-based positive electrodes for fast-charging lithium metal batteries

Fast-charging, non-aqueous lithium-based batteries are desired for practical applications. In this regard, LiMn2O4 is considered an appealing positive electrode active material because of its favourable ionic diffusivity due to the presence of three-dimensional Li-ion diffusion channels. However, LiMn2O4 exhibits inadequate rate capabilities and rapid structural degradation at high currents. To circumvent these issues, here we introduce quintuple low-valence cations to increase the entropy of LiMn2O4. As a result, the entropy-increased LiMn2O4-based material, i.e., LiMn1.9Cu0.02Mg0.02Fe0.02Zn0.02Ni0.02O4, when tested in non-aqueous lithium metal coin cell configuration, enable 1000 cell cycles at 1.48 A g−1 (corresponding to a cell charging time of 4 minutes) and 25°C with a discharge capacity retention of about 80%. We demonstrate that the increased entropy in LiMn2O4 leads to an increase in the disordering of dopant cations and a contracted local structure, where the enlarged LiO4 space and enhanced Mn-O covalency improve the Li-ion transport and stabilize the diffusion channels. We also prove that stress caused by cycling at a high cell state of charge is relieved through elastic deformation via a solid-solution transition, thus avoiding structural degradation upon prolonged cycling.

Nickel-Copper Bimetallic Oxide Nanoparticles Prepared by Simple Coprecipitation Method as High Performance Electrode Materials for Asymmetric Supercapacitors.

Supercapacitors with transition bimetallic oxides as pseudocapacitive materials have been of wide concern for their excellent energy storage performance. In this work, a simple coprecipitation method was used to synthesize the precursor, followed by calcination to prepare Ni-Cu bimetallic oxide materials. The structure, morphology and properties of the materials prepared by different precipitating agents and different calcination temperatures of NCO-H2C2O4 precursor were investigated. The optimum precipitant was determined to be H2C2O4, and Ni-Cu nanoparticles with regular lamellar microstructure were obtained at the calcination temperature of 400 °C. The nanostructure and morphology provide a large active channel for the rapid diffusion of electrolyte ions, and the specific capacitance of NCO-H2C2O4-400 electrode material can reach 740.31 F/g Cs at 1 A/g. The investigation of charge storage mechanism shows that the contribution rate of capacitance and diffusion control is about 37.9% and 67.2%, respectively. The electrochemical test results of the asymmetric supercapacitors (ASC) constructed with NCO-H2C2O4-400 and activated carbon show that the specific capacitance, energy density, and power density of the capacitor are 52.66 F/g, 16.45 Wh/kg, and 759.51 W/kg, respectively. Even after 5000 charge/discharge cycles at 5 A/g, it can still keep 90.57% of its initial capacity. This work not only provides competitive electrode materials for energy storage devices but also provides a feasible strategy for producing complex transition metal oxide materials with high capacitance performance.

Monitoring the formation of infinite-layer transition metal oxides through in situ atomic-resolution electron microscopy.

Infinite-layer transition metal oxides with two-dimensional oxygen coordination exhibit intriguing electronic and magnetic properties due to strong in-plane orbital hybridization. The synthesis of this distinctive structure has primarily relied on kinetically controlled reduction of oxygen-rich phases featuring three-dimensional polyhedral oxygen coordination. Here, using in situ atomic-resolution electron microscopy, we scrutinize the intricate atomic-scale mechanisms of oxygen conduction leading to the transformation of SrFeO2.5 to infinite-layer SrFeO2. The oxygen release is highly anisotropic and governed by the lattice reorientation aligning the fast diffusion channels towards the outlet, which is facilitated by cooperative yet shuffle displacements of iron and oxygen ions. Accompanied with the oxygen release, the three-dimensional to two-dimensional reconfiguration of oxygen is facilitated by the lattice flexibility of FeOx polyhedral layers, adopting multiple discrete transient states following the sequence determined by the least energy-costing pathways. Similar transformation mechanism may operate in cuprate and nickelate superconductors, which are isostructural with SrFeO2.

Good Neighbourly Relations: Norm Emergence and Adoption

ABSTRACT This article studies the politics of regional cooperation and regionalism, with particular attention to “good neighbourly relations”, which has emerged as a new concept in the field. Since the early 1990s, the Balkan countries have pursued attempts to link with each other in regional platforms and networks. Applying the concept of “good neighbourly relations”, this article seeks to reveal how the countries of the region have pursued regional cooperation while facing the reality of persistent bilateral disputes among themselves. While influential studies point to a growing cleavage among neighboring countries, this article seeks to further the understanding of regional cooperation with an assessment of the emergence and rise of the concept of “good neighbourly relations” to a norm of regionalism. By applying a social constructivist perspective this article investigates whether, and how, “good neighbourly relations” functioned as a channel of diffusion of norms pertaining to regionalism and regional cooperation in the Balkans. The article suggests that “good neighbourly relations” provided an opportunity for norm diffusion. By allowing the emerging norm of “good neighbourly relations” to guide regionalism efforts, the ambitions to promote the norm regionally as well as globally were supported.

Towards the understanding of rare earth microalloying on the improvement of thermal stability of intragranular austenite and mechanical property of TRIP steels

Existing sites of dissolved rare earth (RE) atoms have not been accurately identified owning to their extremely low solid-solubility in steels, leaving behind the ambiguity of RE-microalloying on microstructure tailoring and performance optimizing for a few decades. Here, RE clusters are directly observed inside ferrite of TRIP steels, causing solute-drag effect on dislocation movement. RE addition can also enhance the solubility of V in austenite, leading to more precipitations of carbides inside austenite. The austenite-ferrite boundaries assisted by these carbides provide strong pinning effect on dislocation motion from ferrite to austenite, thereby forming the unique core-shell structure of dislocations within intragranular austenite. The dislocation shell offers additional diffusion channels for C/Mn partition and restricts volume expansion of austenite cores, hence increasing the thermal stability of intragranular austenite and optimizing the strength-ductility balance of TRIP steels.

Modular MPS3-Based Frameworks for Superionic Conduction of Monovalent and Multivalent Ions.

Next-generation batteries based on more sustainable working ions could offer improved performance, safety, and capacity over lithium-ion batteries while also decreasing the cost. Development of next-generation battery technology using "beyond-Li" mobile ions, especially multivalent ions, is limited due to a lack of understanding of solid state conduction of these ions. Here, we introduce ligand-coordinated ions in MPS3-based (M = Mn, Cd) solid host crystals to simultaneously increase the size of the interlayer spacing, through which the ions can migrate, and screen the charge-dense ions. The ligand-assisted conduction mechanism enables ambient temperature superionic conductivity of various next-generation mobile ions in the electronically insulating MPS3-based solid. Without the coordinating ligands, all of the compounds show little to no ionic conductivity. Pulsed-field gradient nuclear magnetic resonance spectroscopy suggests that the ionic conduction occurs through a hopping mechanism, where the cations are moving between H2O molecules, instead of a vehicular mechanism which has been observed in other hydrated layered solids. This modular system not only facilitates tailoring to different potential applications but also enables us to probe the effect of different host structures, mobile ions, and coordinating ligands on the ionic conductivity. This research highlights the influence of cation charge density, diffusion channel size, and effective charge screening on ligand-assisted solid state ionic conductivity. The insights gained can be applied in the design of other ligand-assisted solid state ionic conductors, which will be especially impactful in realizing solid state multivalent ionic conductors. Additionally, the ion-intercalated MPS3-based frameworks could potentially serve as a universal solid state electrolyte for various next-generation battery chemistries.

Micropore effects on coal pyrolysis process investigated by using reactive molecular dynamics

The micropore structure can serve as the diffusion channels for intermediates and light tar products during coal pyrolysis, which is very important for modulating the desired tar or char products. In this work, the micropore effects on product distribution and the reaction mechanisms during Hailaer coal pyrolysis was explored for the first time from the atomistic simulation point of view by using large-scale ReaxFF MD simulation and the reasonable model with the artificially adding micropore strategy. The results suggest that the micropore structure indeed has a significant impact on the major tar product distribution and competitive reactions during coal pyrolysis process at high temperature. The micropore can promote decomposition reactions through accelerating C–C bond breaking significantly and inhibit the recombination reactions accompanied with the char formation with more carbon in sp2 structure. Based on the oxygen-containing bond behaviors in char products obtained from coal pyrolysis process, it is unraveled that the more micropore exits in coal structure, the more Csp3-O bonds and less Csp2-O bonds in char precursors. Particularly, the light tar products with ring groups are more influenced by micorpore structures than those chain products. Considering that the limitation of current experimental techniques in micropore detection, the strategy sheds new light on the depth investigation of micropore effects on reactions, which can provide complement for experimental observations and tar product modulation.

Atomic-level insight into the carburization process of iron-based catalysts: A ReaxFF molecular dynamics study

Transition metal carbide catalysts have garnered widespread attention due to their outstanding catalytic performance. The carbide catalysts, such as FexC and MoxC are typically obtained from their oxide carburization. The reduction and carburization processes are key steps during the activation of oxide precursors, which determine the activity and stability. An understanding of the carburization process mechanism is very important for the optimization of carbide catalysts. Iron-based catalysts are widely used in the large-scale coal-to-liquid industry because of their low price and high activity. In this paper, the carburization process of iron oxide nanoparticles was simulated by the Reactive force field (ReaxFF) molecular dynamics method. The results illustrate that the competition between CO dissociation and reduction of oxides occurs at the 100 ps time scale, which can be tuned by particle size and oxygen vacancy. We have explained the counter-intuitive finding that small oxide particles are more difficult to achieve fully carburization than larger ones; this is because rapid carbon accumulation on the surface blocks the oxygen diffusion channels from bulk to surface. The atomic distribution heat map was carried out to demonstrate the carbon and oxygen penetration processes. Meanwhile, the volumetric strain analysis reveals the driving force comes from the strong tendency to form Fe-C bonds. The dependence on surface orientation was further systematically investigated. This work provides microscopic insights into the carburization process of iron-based materials and the fundamental knowledge for the optimization of catalyst synthesis procedures.