Average Barrier Research Articles

Cooperativity and halonium transfer in the ternary NCI···CH3I···-CN halogen-bonded complex: An ab initio gas phase study.

The strength and nature of the two halogen bonds in the NCI···CH3I···-CN halogen-bonded ternary complex are studied in the gas phase via ab initio calculations. Different indicators of halogen bond strength were employed to examine the interactions including geometries, complexation energies, Natural Bond Order (NBO) Wiberg bond indices, and Atoms in Molecules (AIM)-based charge density topological properties. The results show that the halogen bond is strong and partly covalent in nature when CH3I donates the halogen bond, but weak and noncovalent in nature when CH3I accepts the halogen bond. Significant halogen bond cooperativity emerges in the ternary complex relative to the corresponding heterodimer complexes, NCI···CH3I and CH3I···-CN, respectively. For example, the CCSD(T) complexation energy of the ternary complex (-18.27kcal/mol) is about twice the sum of the complexation energies of the component dimers (-9.54kcal/mol). The halonium transfer reaction that converts the ternary complex into an equivalent one was also investigated. The electronic barrier for the halonium transfer was calculated to be 6.70kcal/mol at the CCSD(T) level. Although the MP2 level underestimates and the MP3 overestimates the barrier, their calculated MP2.5 average barrier (6.44kcal/mol) is close to that of the more robust CCSD(T) level. Insights on the halonium ion transfer reaction was obtained by examining the reaction energy and force profiles along the intrinsic reaction coordinate, IRC. The corresponding evolution of other properties such as bond lengths, Wiberg bond indices, and Mulliken charges provides specific insight on the extent of structural rearrangements and electronic redistribution throughout the entire IRC space. The MP2 method was used for geometry optimizations. Energy calculations were performed using the CCSD(T) method. The aug-cc-pVTZ basis set was employed for all atoms other than iodine for which the aug-cc-pVTZ-PP basis set was used instead.

HEDGING IRRIGATED MAIZE CROP YIELDS USING TEMPERATURE DERIVATIVES IN MALAWI

Agriculture production yield varies with weather changes. This causes farmers incur loses. For instance, extreme temperature leads to low maize yield. This study describes incomplete temperature weather derivatives in agriculture markets and applies risk management hedging techniques. It focuses on hedging crop yield against extreme temperatures during irrigation, farming which is done without greenhouse. This study's primary goal is to hedge irrigated maize crop yields using temperature derivatives. This is achieved firstly by modelling a daily average temperature stochastical model. Then, deriving statistical properties of the model based on 1990-2020 Kasungu District Temperature historical data. Lastly, pricing temperature derivatives to hedge maize crop yield. This study uses 1990-2020 Kasungu District Temperature historical data. Then a stochastically Ornstein-Uhlenbeck process with the time-varying speed of reversion, seasonal mean, and local volatility that depends on the local average temperature was proposed. Based on the average temperature model, down and output barrier option pricing models for average temperature and growing degree day (GDD) are applied. The study results shows that when the GDD is above the barrier level the barrier option does not knock out. Hence gives the holder the right to buy the underlying asset since it does not reach or fall below a predefined level over the option's lifetime. If the GDD does not exceed the barrier level, then the farmer will not have to pay the premium because the option is invalid. On the same note, the farmer will have to exercise his right by paying the premium of calculated premium when the GDD exceeds the barrier level. In return for this, the farmer gets paid off which happens to be the difference between GDD and barrier multiplied $1. In line with Malawi's 2063 Millennium Development Goals (MDGs), this study acts as an eye opener for the government to put a policy on whether derivatives should be practised in our country hence, increase cash holding by improving the situation of the farmer and country.

CO2 and NO2 formation on amorphous solid water

Context. The dynamics of molecule formation, relaxation, diffusion, and desorption on amorphous solid water (ASW) is studied in a quantitative fashion. Aims. The formation probability, stabilization, energy relaxation, and diffusion dynamics of CO2 and NO2 on cold ASW following atom+diatom recombination reactions are characterized quantitatively. Methods. Accurate machine-learned energy functions combined with fluctuating charge models were used to investigate the diffusion, interactions, and recombination dynamics of atomic oxygen with CO and NO on ASW. Energy relaxation to the ASW and into water internal degrees of freedom were determined from the analysis of the vibrational density of states. The surface diffusion and desorption energetics were investigated with extended and nonequilibrium MD simulations. Results. The reaction probability is determined quantitatively and it is demonstrated that surface diffusion of the reactants on the nanosecond time scale leads to recombination for initial separations of up to 20 Å. After recombination, both CO2 and NO2 stabilize by energy transfer to water internal and surface phonon modes on the picosecond timescale. The average diffusion barriers and desorption energies agree with those reported from experiments, which validates the energy functions. After recombination, the triatomic products diffuse easily, which contrasts with the equilibrium situation, in which both CO2 and NO2 are stationary on the multinanosecond timescale.

BhrPETase catalyzed polyethylene terephthalate depolymerization: A quantum mechanics/molecular mechanics approach

Polyethylene terephthalate (PET) is a widely used material in our daily life, particularly in areas such as packaging, fibers, and engineering plastics. However, PET waste can accumulate in the environment and pose a great threat to our ecosystem. Recently enzymatic conversion has emerged as an efficient and green strategy to address the PET crisis. Here, using a theoretical approach combining molecular dynamics simulation and quantum mechanics/molecular mechanics calculations, the depolymerization mechanism of the thermophilic cutinase BhrPETase was fully deciphered. Surprisingly, unlike the previously studied cutinase LCCICCG, our results indicate that the first step, catalytic triad assisted nucleophilic attack, is the rate-determining step. The corresponding Boltzmann weighted average energy barrier is 18.2 kcal/mol. Through extensive comparison between BhrPETase and LCCICCG, we evidence that key features like charge CHis@N1 and angle APET@C1-Ser@O1-His@H1 significantly impact the depolymerization efficiency of BhrPETase. Non-covalent bond interaction and distortion/interaction analysis inform new insights on enzyme engineer and may aid the recycling of enzymatic PET waste. This study will aid the advancement of the plastic bio-recycling economy and promote resource conservation and reuse.

Effect of local chemical order on monovacancy diffusion in CoNiCrFe high-entropy alloy

High-entropy alloys (HEAs) are promising materials for nuclear applications. Understanding the influence of local chemical order (LCO) on defect diffusion and evolution in these alloys is crucial for enhancing their resistance to radiation damage. In this study, we used molecular dynamics simulation to investigate the effect of LCO on monovacancy diffusion in CoNiCrFe HEA. Alongside the Warren-Cowley parameter, which quantifies the degree of local elemental ordering, we propose a new parameter to characterize the spatial scale of LCOs. Based on their degree, LCO structures have been classified as either chemical medium-range order (CMRO) or chemical short-range order (CSRO). Our study reveals a non-monotonic variation in vacancy diffusion coefficients, transitioning from random solid solution to CSRO and then to CMRO structures. Moreover, we observe a preference for vacancy diffusion in low-energy Fe, Co-rich regions, with their spatial distribution and spatial connectivity significantly influencing the vacancy diffusion. Due to the spatial scale of the inhomogeneity introduced by LCO, both global average diffusion parameters and single migration barriers cannot fully reflect the actual diffusion dynamics. Therefore, our study emphasizes the importance of understanding the preferred diffusion pathways and the associated energy landscapes to fully assess the defect diffusion dynamics in HEAs. This deeper investigation into localized diffusion behaviors influenced by LCO is crucial for evaluating and enhancing the radiation damage tolerance of HEAs.

First principles study on the performance of Sn&F double-doped LiCoO2 in lithium-ion batteries

The demand for LIBs using LiCoO2 as a cathode material with higher energy density and improved safety is urgent. We have carried out a theoretical investigation of Sn&F double-doped LiCoO2 using first-principles calculations. The Sn&F double-doped LiCoO2 system, LiCo0.96Sn0.04O0.98F0.02, was modelled using a 3 × 3 × 1 supercell of LiCoO2 containing a pair of Co-O vacancies, with one O atom and one Co atom replaced by F and Sn, respectively. Our study shows that Sn&F doping contributes to a reduction in volume variation and inhibits Co migration during delithiation. Furthermore, Sn&F doping is shown to reduce the average activation barrier for Li diffusion.

Potensi Air Perasan Kunyit Putih, Kunyit Kuning Dan Kunyit Hitam Terhadap Bakteri Escherichia coli Penyebab Diare

Turmeric is a herbal plant that is widely used by the public (Curcuma domestica Val) which is proven to contain ingredients that can function as an antibacterial. The antibacterial properties of turmeric rhizomes are caused by its main chemical content, namely curcuminoids and essential oils. Other active substances in turmeric that can be used as antibacterials are flavonoids, alkaloids and tannins. This compound functions as an antibacterial.This research aims to explain the differences in the inhibitory power of White Turmeric, Yellow Turmeric and Black Turmeric juice against Escherichia coli bacteria. The research design used was quasi-experimental. The samples in this study were the juice of White Turmeric, Yellow Turmeric and Black Turmeric which was repeated 10 times for each treatment.Based on the research results, it is known that white turmeric rhizome juice has an average barrier potential of 33.7 mm against Escherichia coli bacteria. This is no different from the juice of Yellow Turmeric rhizomes which has an average barrier potential of 32.7 mm against Escherichia coli bacteria. Meanwhile, the juice from Black Turmeric has a smaller potential resistance compared to the juice from the rhizomes of White Turmeric and Yellow Turmeric, namely an average of 26.2 mm.

Effect of polarization on tunnelling electroresistance in ferroelectric tunnel junctions

High-quality epitaxial BiFeO3 (BFO) films were grown on (001)-, (110)- and (111)-oriented Nb:SrTiO3 (NSTO) substrates by pulsed laser deposition. The type of domain structure can be modulated using BFO ferroelectric films with different crystalline orientations. The ON/OFF ratios obtained in (001)-, (110)- and (111)-oriented Au/BFO/NSTO ferroelectric tunnel junctions (FTJs) are 6 × 103, 3 × 104 and 2 × 105, respectively. Analysis of the I–V curves of tunnelling current and average BFO ferroelectric barrier height proves that the polarization intensity of the BFO films modulates both the ferroelectric barrier and the Schottky barrier profile, which further influences the electronic tunnelling probability in BFO FTJs. This work will be useful for further study on achieving a giant ON/OFF ratio and developing insights into the barrier profile and transport mechanism of metal/ferroelectric/semiconductor-type FTJs.

Adsorption of potassium atoms on twin T-graphene and twin-graphene surfaces for K-ion batteries

With the development of potassium-ion (K-ion) batteries, the search for two-dimensional materials with potassium storage potential has become a research hotspot. Twin T-graphene (TTG) and twin-graphene (TG) were studied as anode materials for K-ion batteries in terms of their adsorption energies, electronic structures, theoretical capacitances, diffusion barriers, and open circuit voltages (OCV) using first-principles calculations. Seven different adsorption sites of individual K atoms on TTG and TG were investigated. The most stable adsorption sites for TTG and TG were the H2 and B sites, respectively. After K atom adsorption, both semiconducting TTG and TG transform into metals, which facilitates K-ion diffusion and migration within the anode material. The K atoms were physically adsorbed on the TTG and TG surfaces, and the K adsorbed by TG was more stable than its TTG counterpart. Both TTG and TG could accommodate up to two layers of K atoms, with a maximum theoretical capacity of 372.22 and 496.30 mA·h/g, respectively. The average OCVs of TTG and TG were 1.12 and 1.58 V, while their diffusion barriers were 0.24 and 0.30 V, respectively. Therefore, TG has better theoretical capacity than TTG, while TTG excels in average OCV and diffusion barrier performance. This study underscores the broad potential applications of both TTG and TG as new energy materials for potassium storage.

Proposing TODD-graphene as a novel porous 2D carbon allotrope designed for superior lithium-ion battery efficiency.

The category of 2D carbon allotropes has gained considerable interest due to its outstanding optoelectronic and mechanical characteristics, which are crucial for various device applications, including energy storage. This study uses density functional theory calculations, ab initio molecular dynamics (AIMD), and classical reactive molecular dynamics (MD) simulations to introduce TODD-Graphene, an innovative 2D planar carbon allotrope with a distinctive porous arrangement comprising 3-8-10-12 carbon rings. TODD-G exhibits intrinsic metallic properties with a low formation energy and stability in thermal and mechanical behavior. Calculations indicate a substantial theoretical capacity for adsorbing Li atoms, revealing a low average diffusion barrier of 0.83eV. The metallic framework boasts excellent conductivity and positioning TODD-G as an active layer for superior lithium-ion battery efficiency. Charge carrier mobility calculations for electrons and holes in TODD-G surpass those of graphene. Classical reactive MD simulation results affirm its structural integrity, maintaining stability without bond reconstructions at 2200K.

Analysis of barrier inhomogeneities in Ti/p–type strained Si0.95Ge0.05 Schottky diodes using reverse current-voltage characteristics

Extracting electrical parameters such as barrier height inhomogeneities (BHi) from the forward bias can be very challenging in metal/semiconductor (M/Sc) contacts characterized by low barrier height and high series resistance. In this work we demonstrate that the reverse bias characteristics can be used as an efficient alternative method to investigate the inhomogeneity of low barrier height in M/Sc contacts. In particular, the BHi in Ti/p-strained Si0.95Ge0.05 Schottky barrier diodes (SBD) has been investigated using reverse current–voltage-temperature (IR-VR-T) characteristics over the temperature range of 100–300 K. The temperature dependence of the measured barrier heights (ΦRBp) using reverse-bias is successfully explained in terms of a thermionic emission (TE) current transport associated with Gaussian distribution of the barrier height due BHi. The mean homogeneous barrier height (Ф‾RBp) and its corresponding standard deviation (σRs) were determined for different reverse voltages. A decrease in Ф‾RBp and an increase in σRs with increasing reverse bias are observed, indicating a large barrier height distribution upon high applied reverse bias. The deduced average zero-field barrier height (ФFBp≈0.59eV) from IR-VR agrees well with the corresponding value determined from the forward characteristics. Moreover, the reverse bias extracted values for Richardson constant A* based on BHi model, are found in fair agreement with the reported theoretical value of 32 A cm−2 K−2 for our p-type strained Si0.95Ge0.05 alloy. Finally, the results obtained on Pd/n-type Si0.90Ge0.10 structure shown in this work fully support the utilization of such reverse bias method.

Schottky contacts on sulfurized silicon carbide (4H-SiC) surface

In this Letter, the effect of a sulfurization treatment carried out at 800 °C on silicon carbide (4H-SiC) surface was studied by detailed chemical, morphological, and electrical analyses. In particular, x-ray photoelectron spectroscopy confirmed sulfur (S) incorporation in the 4H-SiC surface at 800 °C, while atomic force microscopy showed that 4H-SiC surface topography is not affected by this process. Notably, an increase in the 4H-SiC electron affinity was revealed by Kelvin Probe Force Microscopy in the sulfurized sample with respect to the untreated surface. The electrical characterization of Ni/4H-SiC Schottky contacts fabricated on sulfurized 4H-SiC surfaces revealed a significant reduction (∼0.3 eV) and a narrower distribution of the average Schottky barrier height with respect to the reference untreated sample. This effect was explained in terms of a Fermi level pinning effect induced by surface S incorporation.

High intrinsic phase stability of ultrathin 2M WS2

Metallic 2M or 1T′-phase transition metal dichalcogenides (TMDs) attract increasing interests owing to their fascinating physicochemical properties, such as superconductivity, optical nonlinearity, and enhanced electrochemical activity. However, these TMDs are metastable and tend to transform to the thermodynamically stable 2H phase. In this study, through systematic investigation and theoretical simulation of phase change of 2M WS2, we demonstrate that ultrathin 2M WS2 has significantly higher intrinsic thermal stabilities than the bulk counterparts. The 2M-to-2H phase transition temperature increases from 120 °C to 210 °C in the air as thickness of WS2 is reduced from bulk to bilayer. Monolayered 1T′ WS2 can withstand temperatures up to 350 °C in the air before being oxidized, and up to 450 °C in argon atmosphere before transforming to 1H phase. The higher stability of thinner 2M WS2 is attributed to stiffened intralayer bonds, enhanced thermal conductivity and higher average barrier per layer during the layer(s)-by-layer(s) phase transition process. The observed high intrinsic phase stability can expand the practical applications of ultrathin 2M TMDs.

Pengujian Aktivitas Antibakteri Gel Hand Sanitizer Kitosan Dengan Penambahan Ekstrak Daun Sirsak (Annona muricata L)

The objective of this study was to analyze a chitosan hand sanitizer gel formulated with an 8 mL, 10 mL, 12 mL and 14 mL leaf extract (Annona muricata L) against the bacterial inhibition of Staphylococcus aureus and Eschericia coli. The research consists of several stages, namely the test of chemicals against bacterial barrier resistance of the test, the manufacture of leaf extract, the testing of characteristics of hand sanitizer gels with test parameters including homogenity, barrier and bacteria barrier. The research design uses a non-factorial complete randomized design (RAL) method. Data analysis using ANOVA, when there is influence then further testing Duncan. The results showed an average barrier inhibition of 10.17 mm for E. coli and 11.47 mm for S. aureus. The result of the extraction of 280 grams of sardine leaves yielded 238.08 grams extract, a randement of 117.6%, the handsanitzer has been mixed perfectly, the strength ranging from 5 to 7 cm. Hand sanitizer gel gives a real effect on the bacterial resistance of E. coli and S. aureus. The resulting inhibition for S.aureus bacteria is 7.3 mm to 17.5 mm and for E.coli bacteria is 7.2 mm to 9 mm. Base on these results, the average diameter of the inhibition formed is classified as moderate to strong.

Field-mediated neural transmission within an Ag[formula omitted]S gap-type atomic switch

Unlike conventional synaptic transmission, biological field-mediated neural transmissions solely due to extracellular field effects are hardly emphasized in artificial synapse systems. Using an Ag2S gap-type atomic switch, we demonstrate the field-mediated transmission for low bias stimulations which is capable of generating measurable current due to pre-conditioning of the junction by a change in the electrochemical potential of ions prior to any precipitation. The observed current–voltage (I−V) characteristics for V<100 mV are in good agreement with Simmon’s tunneling model for asymmetric barrier (ϕ) in the range 0<V<ϕ. For more than 100 consecutive voltage sweep cycles, an increase in hysteresis corresponding to an input energy of 10−1000 pJ was observed. The average barrier height was lowered from 1 eV to 0.125 eV and the effective mass of carrier electrons increased from 0.25 me to 2.5 me until the actual precipitation began. These results are of practical importance in developing artificial neural networks capable of mimicking field-mediated communications found in the cerebellum, heart, retina, and olfactory systems.

Influence of the phonon-bottleneck effect and low-energy vibrational modes on the slow spin-phonon relaxation in Kramers-ions-based Cu(II) and Co(II) complexes with 4-amino-3,5-bis-(pyridin-2-yl)-1,2,4-triazole and dicyanamide.

Two new complexes, bis-[4-amino-3,5-bis-(pyridin-2-yl)-1,2,4-triazole-κ2N2,N6]bis-(dicyanamide-κN8)copper(II), [Cu(abpt)2(dca)2] (1) and bis-[4-amino-3,5-bis-(pyridin-2-yl)-1,2,4-triazole-κ2N2,N6]bis-(dicyanamide-κN8)cobalt(II), [Co(abpt)2(dca)2] (2), have been prepared and magneto-structurally characterised. Single crystal studies of both complexes have shown that their crystal structures are molecular, in which the central atoms are six-coordinated in the form of a distorted octahedron by two bidentate abpt and two monodentate dca ligands. Even if both complexes have the same composition and crystallize in the same P1̄ space group, they are not isostructural. Both structures contain strong intermolecular N-H⋯N hydrogen bonds and π-π stacking interactions. IR spectra are consistent with the solved structures of both complexes and confirmed the terminal character of the dca ligands and the bidentate coordination of the abpt ligands. The analysis of the magnetic properties showed that both complexes exhibit field-induced slow spin-phonon relaxation. In both complexes, the slow spin-phonon relaxation is influenced by a severe phonon-bottleneck effect that affects the direct process, a dominant relaxation mechanism at low temperatures in both complexes. The phonon-bottleneck effect in 1 was suppressed by simply reducing the crystallite size, and further analysis of the field dependence of the relaxation time yielded the characteristic energy of vibrational modes of 11 cm-1 participating in the Raman process at low magnetic fields. The analysis of magnetic properties and ab initio calculations confirmed that 2 represents a system with a moderate uniaxial anisotropy yielding an average energy barrier of 82 cm-1 (from all four nonequivalent Co(II) sites in the structure of 2).

First-principles study of bismuthene as a high energy density and excellent rate performance anode material for potassium-ion batteries

Potassium-ion batteries (KIBs), with their abundance of resources, lower cost, high ion conductivity, and comparable redox potential, hold potential as an alternative to lithium-ion batteries (LIBs) for large-scale energy storage. Nonetheless, the scarcity of high-performance electrode materials remains a major obstacle in the advancement of KIBs. Here, the viability of bismuthene as an anode material for KIBs was systematically investigated using first-principles calculations. We found that bismuthene exhibits a maximum adsorption capacity of two layers of K atoms, offering a moderate theoretical capacity of 256.5 mAh g−1. Additionally, the adsorption of K atoms on bismuthene leads to a notable enhancement in the electronic conductivity. Moreover, the ultralow average open circuit voltage (0.17 V) and diffusion barrier (0.02 eV) of K on bismuthene monolayer along the zigzag direction, suggesting a high energy density and outstanding rate performance of batteries. Hence, bismuthene demonstrates remarkable potential as a high-performance KIBs anode material, making it a hopeful contender in the field of energy storage.

V4C3 MXene: a Type-II Nodal Line Semimetal with Potential as High-Performing Anode Material for Mg-Ion Battery.

We have used density functional theory simulations to explore the topological characteristics of a new MXene-like material, V4C3, and its oxide counterpart, assessing their potential as anode materials for Mg-ion batteries. Our research reveals that V4C3 monolayer is a topological type-II nodal line semimetal, protected by time reversal and spatial inversion symmetries. This type-II nodal line is marked by unique drumhead-like edge states that appear either inside or outside the loop circle, contingent upon the edge ending. Intriguingly, even with an increase in metallicity due to oxygen functionalization, the topological features of V4C3 remain intact. Consequently, the monolayer V4C3 has a topologically enhanced electrical conductivity that amplifies further upon oxygen functionalization. During the charging phase, a remarkable storage concentration led to a peak specific capacity of 894.73 mAh g-1 for V4C3, which only decreases to 789.33 mAh g-1 for V4C3O2. When compared to V2C, V4C3 displays a significantly lower specific capacity loss due to functionalization, demonstrating its superior electrochemical properties. Additionally, V4C3 and V4C3O2 exhibit moderate average open-circuit voltages (0.54 V for V4C3 and 0.58 V for V4C3O2) and energy barriers for intercalation migration (ranging between 0.29-0.63 eV), which are desirable for anode materials. Thus, our simulation results support V4C3 potential as an efficient anode material for Mg-ion batteries.

New insight into biodegradation mechanism of phenylurea herbicides by cytochrome P450 enzymes: Successive N-demethylation mechanism

Phenylurea herbicides (PUHs) present one of the most important herbicides, which have cause serious effects on ecological environment and humans. Nowadays enzyme strategy shows great advantages in degradation of PUHs. Here density functional theory (DFT), quantitative structure − activity relationship (QSAR) and quantum mechanics/molecular mechanics (QM/MM) approaches are used to investigate the degradation mechanism of PUHs catalyzed by P450 enzymes. Two successive N-demethylation pathways are identified and two hydrogen abstraction (H-abstraction) reaction pathways are identified as the rate-determining step through high-throughput DFT calculations. The Boltzmann-weighted average energy barrier of the second H-abstraction pathway (19.95 kcal/mol) is higher than that of the first H-abstraction pathway (16.80 kcal/mol). Two QSAR models are established to predict the energy barriers of the two H-abstraction pathways based on the quantum chemical descriptors and mordred molecular descriptors. The determination coefficient (R2) values of QSAR models are > 0.9, which reveal that the established QSAR models have great predictive capability. QM/MM calculations indicate that human P450 enzymes are more efficient in degradation of PUHs than crop and weed P450 enzymes. Correlations between energy barriers and key structural/charge parameters are revealed and key parameters that have influence on degradation efficiency of PUHs are identified. This study provides lateral insights into the biodegradation strategy and removal method of PUHs and valuable information for designing or engineering of highly efficient degradation enzymes and genetically modified crops.

Computational Investigation of MAX as Intercalation Host for Rechargeable Aluminum‐Ion Battery

AbstractLayered carbides and their analogs with MAX phase (general formula AMn+1Xn) have emerged as promising candidates for energy storage and conversion applications. One frontier for energy storage is using MAX as an Al‐ion intercalation electrode. Given that many MAXs have Al as the A sites, the structure can potentially serve as a stable host for Al intercalation. Here in this work, 425 ternary MAX Al‐ion battery electrodes are computationally enumerated. Specifically, first principal phase diagram calculations are performed on the combinatorial space of 17 types of typical transition metals, five types of anions (C, N, B, Si, and P), three types of stoichiometries (n = 1, 2, and 3) and two types of layered stackings (α and β). Among all the ternary MAX materials, 44 candidates show reasonable synthetic accessibility, and six with extraordinary performance are predicted to be promising Al‐ion battery electrodes. With the phase stability, and electrochemical performance (average voltage, theoretical capacity, energy density, and Al diffusion barrier), the work provides a comprehensive computational assessment of the great opportunities behind MAX‐based Al‐ion batteries.