Reaction Steps Research Articles

Fabricating porous adsorbent coatings using resin curing method: A comprehensive experimental investigation

This study investigates a novel stereolithography-based technique using ultraviolet (UV) light and photopolymer resin to fabricate porous and robust MIL-101 (Cr) adsorbent layers. A unique acid-base reaction step is integrated to control the void size of the adsorbent layer. To prepare the slurry, ingredients are mixed in specific ratios, comprising photopolymer resin (50–55 %), sodium bicarbonate (20–23 %), and MIL-101 (Cr) (23–30 %). Afterward, the slurry-coated samples are treated with concentrated Hydrochloric acid (HCl, 12 M or 36.5 %) and are cured using UV light after controlled delays, forming a porous adsorbent layer. The adsorbent layers are experimentally characterized as a function of the initial slurry recipe and the time delay between acid treatment and UV curing. Furthermore, scanning electron microscopy (SEM) and energy-dispersive X-ray Spectroscopy (EDS) are used to analyze the coated layers. Water isotherm experiments are performed to test the coated layers performance for both MIL-101 (Cr) powders and coated samples. The void size volume fraction for coated samples is found to vary between 22 % and 42 %, and maximum void size is observed for 27 % adsorbent and 4 seconds time delay. Such a comprehensive characterization provides a rapid and efficient alternative to conventional adsorbent structuring methods for fabricating adsorbent layers.

Investigation Of The Schottky Diode Performance of a new Diaminomaleonitrile‐Based Organic Material with D‐Π‐A Architecture

AbstractIn this paper, firstly, a new organic material 9 containing triphenylamine (TPA) unit as an electron donor and diaminomaleonitrile (DAMN) unit as an electron acceptor and thiophene scaffold as a π‐linker bridge was designed for diode applications according to D‐π‐A architecture. The organic material 9 was synthesized in four reaction steps with excellent yield (94 %), and fully characterized by 1H NMR, 13C NMR, FTIR, and HRMS spectra. The diode performance properties of the obtained organic material were examined in detail. Current‐voltage (I–V) and capacitance‐voltage (C–V) measurements of this diode were carried out. As a result of the analysis of these measurements, the effect of the organic material used as the interface material on the electrical properties of the diode was analyzed.

Efficient screening and catalytic mechanism of TM@β-Te for nitrogen reduction reaction

At present, nitrogen reduction reaction (NRR) has become one critical method for NH3 production through the single-atom catalyst (SAC). A variety of TM@β-Te SACs, constructed by 28 transition metal (TM) atoms anchoring on monovacant β-Te substrate, are systematically investigated by using DFT calculations. An efficient “six-step” screening scheme is proposed to screen out potential NRR catalysts, during which the implicit and explicit solvent models are involved to evaluate competitive reactions of H2O and H+. The final selected (Ta, W)@β-Te catalysts have limiting potentials (UL) of −0.32 V and −0.37 V, respectively. Three intrinsic descriptors of φ (the ratio of number of valence electrons and electronegativity of TM atom), ΔG∗N(adsorption energy of a single N atom on the substrate) and ICOHP (Crystal orbital Hamiltonian integrals for TM-N bonds) are proposed and their correlations with UL are investigated to expound the catalytic activity and mechanism. The relationships of dN≡N ∼ φ, ΔG∗N2∼ φ, ΔG∗N∼ φ and ICOHP ∼ φ resemble “volcanoes”, where (Ta, W)@β-Te are located near the vertex as potential catalysts, which can be verified by scaling relationship of ICOHP and ΔG∗N. Moreover, the UL ∼ φ, UL ∼ ΔG∗Nand UL ∼ ICOHP can be used to determine the potential catalysts from rough catalyst screening to accurate determination of potential determining step (PDS) in catalytic reaction. The constant potential model is adopted to investigate the influences of electrode potentials on adsorption strength of NRR intermediates. This work is informative for the research of NRR process and catalyst design of monoalkenes, which offers an efficient and dependable approach for screening excellent NRR catalysts and revealing the origin of catalytic activity.

Theoretical Studies on the Insertion Reaction of Polar Olefinic Monomers Mediated by a Scandium Complex

This study aimed to investigate the insertion reaction of the polar monomers mediated by the cationic rare earth metal complex [(C5H5)Sc(NMe2CH2C6H4-o)]+ utilizing a combination of density functional theory (DFT) calculations and multivariate linear regression (MLR) methods. The chain initiation step of the insertion reaction could be described by the poisoning effect and the ease of monomer insertion, which could be represented via the DFT-calculated energy difference between σ- and π-coordination complexes (ΔΔE) and insertion energy barrier (ΔG≠), respectively. The results indicate that ΔΔE and ΔG≠ can be predicted by only several descriptors using multiple linear regression methods, with a root mean squared error (RMSE) of less than 2.5 kcal/mol. Furthermore, the qualitative analysis of the MLR models provided effective information on the key factors governing the insertion reaction chain initiation.

Mechanistic Principles of Hydrogen Evolution in the Membrane-Bound Hydrogenase.

The membrane-bound hydrogenase (Mbh) from Pyrococcus furiosus is an archaeal member of the Complex I superfamily. It catalyzes the reduction of protons to H2 gas powered by a [NiFe] active site and transduces the free energy into proton pumping and Na+/H+ exchange across the membrane. Despite recent structural advances, the mechanistic principles of H2 catalysis and ion transport in Mbh remain elusive. Here, we probe how the redox chemistry drives the reduction of the proton to H2 and how the catalysis couples to conformational dynamics in the membrane domain of Mbh. By combining large-scale quantum chemical density functional theory (DFT) and correlated ab initio wave function methods with atomistic molecular dynamics simulations, we show that the proton transfer reactions required for the catalysis are gated by electric field effects that direct the protons by water-mediated reactions from Glu21L toward the [NiFe] site, or alternatively along the nearby His75L pathway that also becomes energetically feasible in certain reaction steps. These local proton-coupled electron transfer (PCET) reactions induce conformational changes around the active site that provide a key coupling element via conserved loop structures to the ion transport activity. We find that H2 forms in a heterolytic proton reduction step, with spin crossovers tuning the energetics along key reaction steps. On a general level, our work showcases the role of electric fields in enzyme catalysis and how these effects are employed by the [NiFe] active site of Mbh to drive PCET reactions and ion transport.

An algorithmic framework for synthetic cost-aware decision making in molecular design.

Small molecules exhibiting desirable property profiles are often discovered through an iterative process of designing, synthesizing and testing sets of molecules. The selection of molecules to synthesize from all possible candidates is a complex decision-making process that typically relies on expert chemist intuition. Here we propose a quantitative decision-making framework, SPARROW, that prioritizes molecules for evaluation by balancing expected information gain and synthetic cost. SPARROW integrates molecular design, property prediction and retrosynthetic planning to balance the utility of testing a molecule with the cost of batch synthesis. We demonstrate, through three case studies, that the developed algorithm captures the non-additive costs inherent to batch synthesis, leverages common reaction steps and intermediates, and scales to hundreds of molecules.

Accelerating the Rate-Determining Steps of Sulfur Conversion Reaction for Lithium-Sulfur Batteries Working at an Ultrawide Temperature Range.

Wide operation temperature is the crucial objective for an energy storage system that can be applied under harsh environmental conditions. For lithium-sulfur batteries, the "shuttle effect" of polysulfide intermediates will aggravate with the temperature increasing, while the reaction kinetics decreases sharply as the temperature decreasing. In particular, sulfur reaction mechanism at low temperatures seems to be quite different from that at room temperature. Here, through in situ Raman and electrochemical impedance spectroscopy studies, the newly emerged platform at cryogenic temperature corresponds to the reduction process of Li2S8 to Li2S4, which will be another rate-determining step of sulfur conversion reaction, in addition to the solid-phase conversion process of Li2S4 to Li2S2/Li2S at low temperatures. Porous bismuth vanadate (BiVO4) spheres are designed as sulfur host material, which achieve the rapid snap-transfer-catalytic process by shortening lithium-ion transport pathway and accelerating the targeted rate-determining steps. Such promoting effect greatly inhibits severe "shuttle effect" at high temperatures and simultaneously improves sulfur conversion efficiency in the cryogenic environment. The cell with the porous BiVO4 spheres as the host exhibits excellent rate capability and cycle performance under wide working temperatures.

High-throughput screening of single-atom catalysts on 1 T-TMD for highly active and selective CO2 reduction reaction: Computational and machine learning insights

The study of transition metals and various possible surface compositions has sparked great interest in low-cost materials, which exhibit high activity and selectivity in catalysis. While various single-atom catalysts loaded on transition metal dichalcogenide (TMD) substrates with excellent CO2 reduction performance have been identified, the relationship between catalytic activity and the intrinsic properties of TMD single-atom catalysts remains unclear. Hence, a high-throughput first-principle computational approach is proposed to screen 24 transition metals anchored on 8 TMD monolayers to determine their catalytic activity in CO2RR. The results show that Fe@CoS2, Pt@TiTe2 and Co@CoS2 exhibit exceptional performances with low CO2RR limiting-potentials of −0.045 eV, 0.75 eV, and 0.54 eV, respectively, showcasing selective pathways towards formic acid (HCOOH), methane (CH4), and methanol (CH3OH). Employing the Sure Independence Screening and Sparsifying Operator method(SISSO), key descriptors linking the performance of single-atom catalysts with their intrinsic features are identified, providing insights for the discovery of superior CO2RR catalysts. Moreover, it was observed that a feature of the anchored single atom, the difference between covalent radius and atomic radius (CR-R), is associated with multiple crucial reaction steps, exhibiting a strong linear relationship with the charge transfer of *COOH. This work not only identifies promising CO2RR catalysts but also establishes a predictive framework for screening catalysts based on their intrinsic properties, paving the way for future advancements in CO2 reduction research.

The role of defects in high-silica zeolite hydrolysis and framework healing

The stability of high silica zeolites under standard laboratory and mild steaming conditions is understood to be due to the lack of hydrophilic Al-O-Si moieties, which can be targeted by water via hydrolysis reactions with relatively low barriers. However, in hydrophobic high-silica and siliceous frameworks, the specific interactions between water and the internal framework sites are incompletely understood. In particular, the behaviour of common internal defects, including partial hydrolysis species and silanol nests are not established, despite their expected role in accelerating the decomposition of the framework. In this work, we utilise machine learning potentials combined with density functional calculations to rigorously sample the hydrolysis processes in siliceous zeolites with topologies CHA and MFI under low water conditions and quantify the effect of defects. Internal silanol defect sites are found to accelerate zeolite decomposition primarily by bypassing the initial, high-barrier hydrolysis step. Subsequent steps proceed with lower reaction barriers. However, all reaction steps are found to be highly activated, and unlikely to occur rapidly at room temperature under conditions of low internal water concentration. Exchange-healing routes, which reverse hydrolysis while incorporating oxygen from water molecules are found to be competitive along the entire hydrolysis pathway in CHA, providing an additional source of stabilization against hydrolytic decomposition.

Steering elementary steps towards advanced alkaline hydrogen evolution via a sweet marriage of O-defected NiO and Cu

Water adsorption/dissociation and hydrogen intermediates (H*) desorption are the two elementary steps for hydrogen evolution reaction (HER) kinetics. This study builds on the promising concept of planning each step simultaneously to optimize in a whole. Theoretical and experimental approaches are combined to design and synthesize nickel oxide with moderate oxygen vacancy (VO) coating copper nanowires, namely m-VO NiO/Cu, for excellent HER in alkali. The construction of VO expedites H2O adsorption and dissociation on NiO, thereby significantly increases H* coverage on the surface. Subsequently, the incorporation of Cu creates accessible H* adsorption sites by limited hydrogen spillover from NiO to Cu, thereby facilitates the desorption of the next hydrogen directly on NiO continuously. The sweet marriage of VO NiO and Cu endows the most promising alkaline HER performance of a 20 mV overpotential at 10 mA cm–2 with a Tafel slope of 39.9 mV dec–1. This work presents a fresh perspective on upgrading multi-step reaction kinetics and encourages further research on advanced earth-abundant catalysts.

Capturing acyl-enzyme intermediates with genetically encoded 2,3-diaminopropionic acid for hydrolase substrate identification.

Catalytic mechanism-based, light-activated traps have recently been developed to identify the substrates of cysteine or serine hydrolases. These traps are hydrolase mutants whose catalytic cysteine or serine are replaced with genetically encoded 2,3-diaminopropionic acid (DAP). DAP-containing hydrolases specifically capture the transient thioester- or ester-linked acyl-enzyme intermediates resulting from the first step of the proteolytic reaction as their stable amide analogs. The trapped substrate fragments allow the downstream identification of hydrolase substrates by mass spectrometry and immunoblotting. In this protocol, we provide a detailed step-by-step guide for substrate capture and identification of the peptidase domain of the large tegument protein deneddylase (UL36USP) from human herpesvirus 1, both in mammalian cell lysate and live mammalian cells. Four procedures are included: Procedure 1, DAP-mediated substrate trapping in mammalian cell lysate (~8 d); Procedure 2, DAP-mediated substrate trapping in adherent mammalian cells (~6 d); Procedure 3, DAP-mediated substrate trapping in suspension mammalian cells (~5 d); and Procedure 4, substrate identification and validation (~12-13 d). Basic skills to perform protein expression in bacteria or mammalian cells, affinity enrichment and proteomic analysis are required to implement the protocol. This protocol will be a practical guide for identifying substrates of serine or cysteine hydrolases either in a complex mixture, where genetic manipulation is challenging, or in live cells such as bacteria, yeasts and mammalian cells.

Kinetic isotope effect reveals rate-limiting step in green-to-red photoconvertible fluorescent proteins.

Photoconvertible fluorescent proteins (pcFPs) undergo a slow photochemical transformation when irradiated with blue light. Since their emission is shifted from green to red, pcFPs serve as convenient fusion tags in several cutting-edge biological imaging technologies. Here, a pcFP termed the Least Evolved Ancestor (LEA) was used as a model system to determine the rate-limiting step of photoconversion. Perdeuterated histidine residues were introduced by isotopic enrichment and chromophore content was monitored by absorbance. pH-dependent photoconversion experiments were carried out by exposure to 405-nm light followed by dark equilibration. The loss of green chromophore correlated well with the rise of red, and maximum photoconversion rates were observed at pH 6.5 (0.059 ± 0.001 min-1 for red color acquisition). The loss of green and the rise of red provided deuterium kinetic isotope effects (DKIEs) that were identical within error, 2.9 ± 0.9 and 3.8 ± 0.6, respectively. These data indicate that there is one rate-determining step in the light reactions of photoconversion, and that CH bond cleavage occurs in the transition state of this step. We propose that these reactions are rate-limited on the min time scale by the abstraction of a proton at the His62 beta-carbon. A conformational intermediate such as a twisted or isomerized chromophore is proposed to slowly equilibrate in the dark to generate the red form. Additionally, His62 may shuttle protons to activate Glu211 to serve as a general base, while also facilitating beta-elimination. This idea is supported by a recent X-ray structure of methylated His62.

SCINE—Software for chemical interaction networks

The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculations on individual structures as well as on simple relations between them have become routine in chemistry, new developments have pushed the frontier in the field to high-throughput calculations. Chemical relations may be created by a search for specific molecular properties in a molecular design attempt, or they can be defined by a set of elementary reaction steps that form a chemical reaction network. The software modules of SCINE have been designed to facilitate such studies. The features of the modules are (i) general applicability of the applied methodologies ranging from electronic structure (no restriction to specific elements of the periodic table) to microkinetic modeling (with little restrictions on molecularity), full modularity so that SCINE modules can also be applied as stand-alone programs or be exchanged for external software packages that fulfill a similar purpose (to increase options for computational campaigns and to provide alternatives in case of tasks that are hard or impossible to accomplish with certain programs), (ii) high stability and autonomous operations so that control and steering by an operator are as easy as possible, and (iii) easy embedding into complex heterogeneous environments for molecular structures taken individually or in the context of a reaction network. A graphical user interface unites all modules and ensures interoperability. All components of the software have been made available as open source and free of charge.

Multistep kinetics of the thermal dehydration/decomposition of metakaolin-based geopolymer paste

This study investigated the kinetics of the multistep thermal dehydration/decomposition of the metakaolin-based geopolymer paste. The component two reaction steps were characterized by the evolution of water vapor and the simultaneous evolution of water vapor and CO2, respectively. In a stream of dry N2, the kinetics of the first and second reaction steps were characterized by the apparent activation energy (Ea) values of 92 and 166 kJ mol−1, respectively. Both reaction steps exhibited a diffusion-controlled rate behavior. In a stream of wet N2, the mass loss curves systematically shifted to higher temperatures with an increase in the water vapor pressure (p(H2O)). The first reaction step was significantly influenced by p(H2O), and the apparent Ea increased to 175 kJ mol−1 at p(H2O) = 11.4 kPa. The second reaction step was less sensitive to the atmospheric water vapor, as characterized by its Ea of ∼165 kJ mol−1, irrespective of the p(H2O).

A mechanistic study of the hydrolysis of tetrafluoromethane on γ-alumina

CF4 is one of the representative and environmentally hazardous perfluorinated compounds. Even though their decomposition via a catalytic thermal process is an effective process for dissociating C-F bonds by employing catalysts with Lewis acid sites, the related mechanisms are unclear. Herein, we report a theoretical mechanism for the hydrolysis of tetrafluoromethane (CF4) on an γ-alumina surface via density functional theory calculations. The overall reaction mechanism was divided into two steps: CF2O formation and CO2 formation. After the dissociative adsorption of CF4 to the strongest Lewis acid site on the surface of the catalyst, several pathways of defluorination reaction were investigated considering the presence of water and the order of reaction steps. Regardless of the reaction pathway considered, the rate-determining step of the overall reaction was found to be the first dissociation of the C-F bond in CF4, which has the highest energy barrier of 42.31 kcal/mol. Interestingly, oxygen vacancies were readily formed on the catalyst surface during several reaction pathways following its interaction with the reaction intermediate, and these sites could be replaced by fluorine atoms detached from CF4. Our findings suggest that facile desorption of HF, in addition to the presence of strong acidic sites on the catalyst surface for C-F bond dissociation, is critical for improving the CF4 hydrolysis.

Self-Powered Electrochemical CO2 Conversion Enabled by a Multifunctional Carbon-Based Electrocatalyst and a Rechargeable Zn-Air Battery.

Multifunctional electrocatalysts are required for diverse clean energy-related technologies (e.g., electrochemical CO2 reduction reaction (CO2RR) and metal-air batteries). Herein, a nitrogen and fluorine co-doped carbon nanotube (NFCNT) is reported to simultaneously achieve multifunctional catalytic activities for CO2RR, oxygen reduction reaction (ORR), and oxygen evolution reaction (OER). Theoretical calculations reveal that the superior multifunctional catalytic activities of NFCNT are attributed to the synergistic effect of nitrogen and fluorine co-doping to induce charge redistribution and decrease the energy barrier of rate-determining step for different electrocatalytic reactions. Furthermore, the rechargeable Zn-air battery (ZAB) with NFCNT electrode delivers a high peak power density of 230mWcm-2 and superior durability over 100 cycles, outperforming the ZAB with Pt/C+RuO2 based electrodes. More importantly, a self-driven CO2 electrolysis unit powered by the as-assembled ZABs is developed, which achieves 80% CO Faraday efficiency and 60% total energy efficiency. This work provides a new insight into the exploration of highly efficient multifunctional carbon-based electrocatalysts for novel energy-related applications.

Trajectory-Based Time-Resolved Mechanism for Benzene Reductive Elimination from Cyclopentadienyl Mo/W Phenyl Hydride Complexes.

Calculated potential energy structures and landscapes are very often used to define the sequence of reaction steps in an organometallic reaction mechanism and interpret kinetic isotope effect (KIE) measurements. Underlying most of this structure-to-mechanism translation is the use of statistical rate theories without consideration of atomic/molecular motion. Here we report direct dynamics simulations for an organometallic benzene reductive elimination reaction, where nonstatistical intermediates and dynamic-controlled pathways were identified. Specifically, we report single spin state as well as mixed spin state quasiclassical direct dynamics trajectories in the gas phase and explicit solvent for benzene reductive elimination from Mo and W bridged cyclopentadienyl phenyl hydride complexes ([Me2Si(C5Me4)2]M(H)(Ph), M = Mo and W). Different from the energy landscape mechanistic sequence, the dynamics trajectories revealed that after the benzene C-H bond forming transition state (often called reductive coupling), σ-coordination and π-coordination intermediates are either skipped or circumvented and that there is a direct pathway to forming a spin flipped solvent caged intermediate, which occurs in just a few hundred femtoseconds. Classical molecular dynamics simulations were then used to estimate the lifetime of the caged intermediate, which is between 200 and 400 picoseconds. This indicates that when the η2-π-coordination intermediate is formed, it occurs only after the first formation of the solvent-caged intermediate. This dynamic mechanism intriguingly suggests the possibility that the solvent-caged intermediate rather than a coordination intermediate is responsible (or partially responsible) for the inverse KIE value experimentally measured for W. Additionally, this dynamic mechanism prompted us to calculate the kH/kD KIE value for the C-H bonding forming transition states of Mo and W. Surprisingly, Mo gave a normal value, while W gave an inverse value, albeit small, due to a much later transition state position.

The limits of ground-state water splitting on ZnO surfaces: A density functional theory study

The water (H2O) splitting reactions towards hydrogen (H2) and oxygen (O2) production in the ground state are here investigated on ZnO catalyst surfaces by means of density functional theory simulations. To this end, the Zn-terminated and O-terminated (0001) and (0001̅) surfaces, respectively, and the non-polar (101̅0) and (112̅0) ones, have been investigated. The reaction thermodynamics has been analysed, being endergonic at normal conditions, and only exergonic at high temperatures and with high partial pressures of reactants. The adsorption of H2O, H2, O2, and reaction intermediates OH, O, and H, underlines the oxophylic character of Zn-terminated (0001) surface, as well as the H-phylic character of O-terminated (0001̅) surface, while non-polar surfaces display both O- and H-phylic centers. The adsorption and co-adsorption strengths and elementary steps energy barriers along the reaction path pinpoint the key reaction limiting steps. The H2 formation step has a prohibitive barrier of 4.91 eV on the (0001̅) surface, and a more moderate barrier of 2.33 and 1.83 eV for the non-polar (101̅0) and (112̅0) surfaces respectively. On the (0001) surface, the rate limiting step is O2 formation, with an energy barrier of 4.94 eV. Regardless of the surface, a higher affinity towards water would be a way to improve the reaction catalysis. The possible modification of surfaces to reduce the energy costs of the limiting steps are discussed, including the use of light-triggered ZnO catalyst, as well as the simultaneous presence of different surfaces to better split the different reaction steps in an energetically more efficient fashion.

Mechanochemical and Microwave Multistep Organic Reactions

Abstract: The development of more sustainable chemical reactions and processes has been the focus of recent research activities. Advances in the field of organic synthesis have led to the emergence of new methodologies and techniques involving non-conventional energy sources. These include the applications of mechanical energy (mechanochemistry) and microwave radiation (MW) methods. This article reviews the advances in multistep organic synthesis of biologically relevant organic molecules using mechanochemistry and microwave techniques. Among them, various heterocyclic molecules (with nitrogen, oxygen, and sulphur atoms), amides, and peptides have been synthesized by multistep mechanochemical or MW reactions. Performing multiple synthetic steps using more sustainable methods shows cumulative advantages over multistep processes under conventional conditions in terms of reduced solvent use, shorter reaction times, better turnovers, and reaction yields. Simplification of protocols by carrying out two or more reaction steps in the same reaction vessel is another advantage of multistep syntheses.

Symmetry breaking induced asymmetric dislocation-planar fault interactions in ordered intermetallic alloys

In this study, we present the first comprehensive examination of symmetry breaking in the interactions between dislocation and superlattice planar faults, including anti-phase boundary (APB), complex stacking fault (CSF), superlattice intrinsic stacking fault (SISF), to reveal the underlying asymmetric dislocation reaction mechanisms depending on the sense of applied stress, employing both large-scale atomistic simulations and continuum dislocation theory. Four ordered intermetallic alloy systems including γ−Ni/γ′−Ni3Al and γ−Ni/γ′−Ni3Fe, γ−Al/γ−TiAl, and α−Ti/α2−Ti3Al were selected as the representative model systems, with two primary symmetry breaking effects, i.e., translational and three-fold rotational symmetry breaking considered. Detailed atomic steps of asymmetrical dislocation reactions and the corresponding asymmetrical dislocation bypassing mechanisms of precipitation have been elucidated, shown to be highly dependent on the geometrical configuration of the precipitate and the relative magnitudes of APB, CSF and SISF fault energies. A continuum model framework was then developed, which, for the first time, provides accurate and quantitative predictions of the threshold conditions triggering critical asymmetrical dislocation slips, verified to be in good agreement with the simulation results. Our study also successfully reproduced the experimentally observed dislocation-induced APB-SISF transformation, with a new dislocation reaction mechanism proposed to explain the transformation process. The findings are expected to be a key enabling stepstone for future innovation in intermetallic alloys strengthened through ordered phases for advanced applications in aeronautic and automotive industries.