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Ab-initio predictions of phase stability, electronic structure, and optical properties of (0001)-MAX surfaces in M 2 AC (M = Cr, Zr, Hf; A = Al, Ga)

In this work, we report MAX phases' surface properties, which are essential for thin-film technology due to their excellent resistance to high-temperature oxidation, corrosion, and wear. The surface stability, electronic, and optical properties of 0001-surfaces in M 2 AC (M = Zr, Hf, Cr; A = Al, Ga) are investigated and compared with their bulk counterparts. The interplay between chemical bonding and charge distribution is discussed from electronic structure, including the Fermi surfaces. Four possible (0001)-terminated surfaces are considered by breaking M - C and M-A bonds in which cleavage energy of M - C is higher than M-A. The Cr–Al bond in Cr 2 AlC is stronger than other M-A bonds. The charge density of valance A-p electrons redistributes in the surface area, distinct from that of the bulk. The A- and M(C)-terminated (0001)-surfaces are the most stable and energetically favorable terminations due to lower surface energies. The optical properties of the most stable (0001)-surfaces were also investigated to understand the dielectric and photoconductive behavior in the (0001)-terminated surfaces of M 2 AC.

36 MATERIALS SCIENCE↗

Engineering phonon transport through cation disorder in dimensionally constricted high entropy MXene

Designing materials with low thermal conductivity is a crucial objective for applications in thermal insulation and thermoelectrics. Traditional methods such as doping, mechanical strain and introducing defects in perfect crystals have been widely explored to impede the flow of heat. Here, this work introduces dimensional constriction and cationic disorder as novel avenues to manipulate lattice thermal conductivity (LTC). High entropy materials characterized by random distribution of multiple elements, creates a suitable environment for thermal insulation due to its configurational disorder and local lattice distortions. On the other hand, MXenes, derived from MAX-phase, have garnered considerable attention due to their unique structural attributes, leading to potential applications in catalysis and energy storage. Ti 2 AlC MAX-phase is examined to understand the impact of dimensional constriction on phonon transport of Ti 2 C with cationic disorder, i.e., (Ti 0.25 Nb 0.25 Cr 0.25 Ta 0.25 ) 2 C. The exponential reduction in LTC of HE-MXene is attributed to disorder scattering that significantly limits phonon mean free path (MFP) and relaxation time. The spread of mode-resolved LTC with MFP highlights the influence of disorder on phonon scattering. This work provides a systematic approach to engineer LTC through dimensional constriction and cationic disorder, laying the foundation for tailored materials with desired thermal properties.

2D materials↗

Direct synthesis and chemical vapor deposition of 2D carbide and nitride MXenes

Two-dimensional transition-metal carbides and nitrides (MXenes) are a large family of materials actively studied for various applications, especially in the field of energy storage. MXenes are commonly synthesized by etching the layered ternary compounds, called MAX phases. We demonstrate a direct synthetic route for scalable and atom-economic synthesis of MXenes, including compounds that have not been synthesized from MAX phases, by the reactions of metals and metal halides with graphite, methane, or nitrogen. The direct synthesis enables chemical vapor deposition growth of MXene carpets and complex spherulite-like morphologies that form through buckling and release of MXene carpet to expose fresh surface for further reaction. The directly synthesized MXenes showed excellent energy storage capacity for lithium-ion intercalation.

Wang, Di↗

Synthesis of Ti 3 C 2 T z MXene from low-cost and environmentally friendly precursors

Herein we report an approach to synthesis Ti 3 AlC 2 MAX phase and Ti 3 C 2 T z MXene from low-cost precursors, viz. recycled carbon recovered from waste tire, recycled aluminum scrap, and titanium oxide. By adjusting the ratios of the initial materials, we determined that 3TiO 2 +6Al+1.9C resulted in the purest sample of Ti 3 AlC 2 when heated at 1,350 °C for 1 h. The MXene phase was synthesized by modified minimally intensive layer delamination and acid etching under N2 purging. The final Ti 3 C 2 T z films demonstrated conductivity of 5857 ± 680 S/cm and capacitance of 285 F/g (1,012 F/cm 3 ) at 20 mV/s scan rates, which are comparable with that produced from MAX phase of high-purity elemental precursors (viz. Ti, Al and C). Choosing readily available and inexpensive precursor materials such as these allows for a drastic reduction in production cost of the MXene, as well as reducing the environmental impact of the industry.

36 MATERIALS SCIENCE↗

Computational discovery of a novel double transition metal nitride MXene and its applications as an anchoring and catalytic material in Li–Se batteries

Double transition metal (DTM) nitride MXenes offer enhanced electrical conductivity and tunable catalytic properties compared to conventional carbide-based MXenes. In this study, we employed first-principles density functional theory (DFT) calculations to discover and computationally validate a novel DTM nitride MXene, Nb 2 TiN 2 , derived from its MAX phase precursor and investigated its potential as an anchoring material (AM) for Li–Se batteries. This newly proposed MXene expands the compositional landscape of DTM nitrides and opens new avenues for functional material design. We performed a comprehensive analysis of the thermodynamic and electronic properties of Nb 2 TiAlN 2 , and the MAX phase precursor to Nb 2 TiN 2 to assess its structural stability and exfoliation potential. Exfoliation energy calculations confirmed the feasibility of synthesizing Nb 2 TiN 2 from Nb 2 TiAlN 2 . We then explored the functionalized form, Nb 2 TiN 2 S 2 , evaluating its capability to serve as an effective anchoring material (AM) in Li–Se batteries by analyzing the reaction mechanisms and kinetics of the selenium reduction reaction (SeRR). Our results indicate that Nb 2 TiN 2 S 2 exhibits a strong binding affinity for lithium polyselenides (Li 2 Se n ), effectively suppressing the shuttle effect. Gibbs free energy calculations for the rate-limiting step of the SeRR reveal favorable kinetics and reduced reaction barriers. Overall, this study provides a detailed evaluation of the structural and electronic properties of a newly proposed DTM nitride MXene and its S-functionalized derivative and the catalyzing effect of Nb 2 TiN 2 S 2 in accelerating the reaction kinetics in Li–Se batteries. These findings underscore the potential importance of the further exploration of MXenes to address current challenges in high-performance Li–Se batteries.

25 ENERGY STORAGE↗

Distinguishing electronic contributions of surface and sub-surface transition metal atoms in Ti-based MXenes

MXenes are a rapidly-expanding family of 2D transition metal carbides and nitrides that have attracted attention due to their excellent performance in applications ranging from energy storage to electromagnetic interference shielding. Numerous other electronic and magnetic properties have been computationally predicted, but not yet realized due to the experimental difficulty in obtaining uniform surface terminations (T x ), necessitating new design approaches for MXenes that are independent of surface groups. In this study, we distinguished the contributions of surface and sub-surface Ti atoms to the electronic structure of four Ti-based MXenes (Ti 2 CT x , Ti 3 C 2 T x , Cr 2 TiC 2 T x , and Mo 2 TiC 2 T x ) using soft x-ray absorption spectroscopy, revealing minimal changes in the spectral features between the parent MAX phase and its MXene when no surface Ti atoms are present in the MXene, such as Mo 2 TiC 2 T x and Cr 2 TiC 2 T x . In contrast, for MXenes with surface Ti atoms, here Ti 3 C 2 T x and Ti 2 CT x , the Ti L-edge spectra are significantly modified compared to their parent MAX phase compounds. First principles calculations provide similar trends in the partial density of states derived from surface and interior Ti atoms, corroborating the spectroscopic measurements. Furthermore, these results reveal that electronic states derived from sub-surface M-site layers are largely unperturbed by the surface groups, indicating a relatively short length scale over which the T x groups alter the nominal electron count associated with Ti atoms and suggesting that desired band features should be hosted by sub-surface M-sites that are electronically more robust than their surface M-site counterparts.

36 MATERIALS SCIENCE↗

Trace Chemical Detection Using Intercalated MXenes as a Signal Enhancing Substrate in Optical Probes

MXenes are 2D materials composed of layered transition metal nitrides or carbides. These materials are synthesized by HF exfoliation from MAX phases (Ti{sub 3}AlC{sub 2}). The 2D nanomaterial was synthesized by the removal of the 'A' element, resulting in a Mxene product (Ti{sub 3}C{sub 2}). MXenes have the general formula M{sub n+1}X{sub n}T{sub x}, where M is an early transition metal, X is Carbon and/or Nitrogen, and T accounts for surface terminated functional groups such as Fluoride, hydroxyl, and oxygen. These materials have very unique properties, similar to graphene, that allows them to be applied in a variety of trace detection techniques including surface-enhanced Raman spectroscopy (SERS). MXenes have also been demonstrated to selectively uptake uranyl ion, UO{sub 2}{sup 2+}. If this property can be combined with SERS or fluorescence detection, it may be possible to use MXenes as the basis for an alternative method to kinetic phosphorescence analysis (KPA) for trace uranyl measurements. Objectives: To confirm that MXene Nano materials are suitable substrates for SERS and sensor development by enhancing Raman signaling. To determine if certain MXene preparation methods yield materials that are more suitable for trace sensing methods. To determine uranyl uptake properties of these MXene materials and test them for analytical signals. Sample Preparation: Preparation of Ti{sub 3}C{sub 2}MXene (at FSU). MXenes were prepared by etching Al from Ti{sub 3}AlC{sub 2} (MAX phase)material. Two etching techniques yield different MXene products: LiF/HCl: Milder reaction, larger MXene flakes. HF: Harsher reaction, smaller flakes, larger layer separation. Products washed to remove etchant, vacuum filtered, and dried. Dried MXene flakes are air-stable. Film preparation for sensor testing (at SRNL): Suspend powder in diH{sub 2}O, purge with Ar, sonicate for 30 min. Centrifuge and collect supernate with suspended particles. Observed LiF-etched Mxene yielded a higher density of particles and darker collected solution. Drop-cast (4 ml) supernate onto slides and dried with Ar. For Rhodamine B (RhB) testing, drop-cast 4 ml drops onto Mxene spots and dried with Ar. Scanning Electron Microscopy conditions: 10 kV Beam energy, high vacuum; Working distance of 8 mm; beam penetration depth appx. 4 microns, beam spot size appx. 2 nanometers. Results: Detection of aluminum correlates with bright spots on image. Presence of aluminum shows that LiF/HCl etching was less thorough than HF etching. Trace Cl detection in LiF images suggests incomplete rinsing. HF has smaller feature size, more layer structure, and increased homogeneity, consistent with expectations. Macroscopic Raman spectroscopy measurements: 532 nm excitation, ∼50 mW with a ∼100 micron spot size (InPhotonics RPB probe). Kaiser Optical Holospec f/1.8 spectrometer with cooled (-60 deg.C) Andor iDus OE420 CCD. LiF 1x supernate showed good signal for trace measurements of Rhodamine B. HF and 1/4x LiF supernates showed little Mxene or Rhodamine B signal. Low deposition densities led to excess background signal from glass slides. For LiF film, response is linear with Rhodamine B concentration over range tested. Will retest with Raman microscope (∼1 micron spot size) to characterize SERS of more dilute LiF and HF etched Mxenes. Conclusions: The LiF etched material was more suitable for macroscopic SERS measurements because it was more concentrated, resulting in a thicker film than the HF etched Mxene and diluted LiF sample. However, the other materials may give greater SERS enhancements, which we hope to determine from measurements with the Raman microscope. From characterization with SEM we concluded that the HF etched Mxene is more uniform/homogenous and has smaller particle size than the LiF etched Mxene. There is still aluminum present in both samples indicating that etching wasn't complete, but the removal of the aluminum was more efficient in the HF method. Path Forward: Observe SERS with Raman microscopy, to obtain better signals for the more diluted samples and be able to compare enhancement effects for the different MXenes. Characterize uranyl sorption into MXene films and test Raman and fluorescence signals. Revisit the etching conditions to improve removal of aluminum. FSU and SRNL will continue to collaborate to create and characterize different Mxene materials and test their usefulness for sensor applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Durability of YSZ coated Ti2AlC in 1300°C high velocity burner rig tests

A thermal barrier coating system survived 500 h in cyclic burner rig tests at 1300°C, exceeding the life of all previous systems. An yttria stabilized zirconia (7YSZ) thermal barrier coating (TBC) was plasma sprayed on the oxidation resistant Ti2AlC MAX phase and tested in a jet fuel burner. No coating spallation or recession was observed, only a 2.4 mg/sq.cm mass gain due to typical cubic Al2O3 oxidation kinetics. The modest weight gain contrasted with large TBC spallation or oxide volatility losses that might occur under cyclic, high velocity (~100 m/s) burner conditions. The coating surface exhibited colonies of [111]flourite fiber-textured columns separated by craze crack patterns, but with no visible moisture attack. The thickness of the alumina scale under the YSZ face was >20 μm, more than twice that formed on TBC/superalloy systems at failure. TiO2 nodules, initially formed on the uncoated backside, were then removed as volatile hydroxides formed in high temperature, high velocity water vapor (~10%). Overall, the test indicated the exceptional stability of the YSZ/Ti2AlC system under turbine conditions, due in large part to good thermal expansion matching.

alumina, MAX phases, thermal barrier coatings (TBC↗

Magnetic properties of (Mo 2/3 Dy 1/3 ) 2 AlC arc melted polycrystalline samples

Here, this study investigates the structural and magnetic properties of arc-melted (Mo 2/3 Dy 1/3 ) 2 AlC polycrystalline samples, a member of the i-MAX phase family. Temperature-dependent magnetization and specific heat measurements confirm the low-temperature antiferromagnetic transitions around 14 K and 17 K. Neutron diffraction data collected at 4 K reveal the emergence of magnetic Bragg peaks that are not allowed in the paramagnetic space group C2/c, further confirming the presence of antiferromagnetic ordering. The detection of a secondary phase, DyAl 2 , is complicated by overlapping Bragg peaks with the monoclinic phase of (Mo 2/3 Dy 1/3 ) 2 AlC in powder XRD patterns. However, magnetization and neutron diffraction data suggest the presence of DyAl 2 , evidenced by a ferromagnetic phase transition around 62 K.

36 MATERIALS SCIENCE↗

Bulk-scale stress–strain hysteresis in layered crystalline solids: A study of graphite and Ti 3 SiC 2

Polycrystalline graphite and the MAX phase Ti 3 SiC 2 are layered crystalline solids with similar deformation mechanisms, including basal slip, ripplocation boundaries (RBs), kink boundaries (KBs), and cracking. The interplay of these mechanisms, notably in energy dissipation, has been much discussed in the past twenty-five years. This study builds upon previous work, investigating deformation with a renewed emphasis on the bulk-scale and given recent findings concerning RBs. Our investigation compares the evolution of energy dissipation, nonlinear recoverable and irrecoverable strain, and damage upon increasing stress for graphite and Ti 3 SiC 2 . Benitez et al.’s (2016) methodology of compressive cyclic loading and post-mortem electron backscatter diffraction (EBSD) to assess the prevalence of kinking based on low-angle grain boundaries (LAGBs) was used. Strains were measured with digital image correlation and EBSD was conducted on Ti 3 SiC 2 leveraging dictionary indexing, which was necessary herein to identify LAGBs accurately. The stress–strain stages of Ti 3 SiC 2 agree with literature on Ti 2 AlC. Damage and energy dissipation were more accelerated in graphite. No significant difference was observed in the fraction of LAGBs between pristine and unloaded Ti 3 SiC 2 . Trends observed and EBSD evidence that KBs were not dominant suggest that RBs are the primary dissipator of energy in both materials.

36 MATERIALS SCIENCE↗

A Panoramic View of MXenes via an Atomic Coordination‐Based Design Strategy

Two‐dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing, healthcare, and beyond. Despite extensive research and notable advancements, a fundamental understanding of MXenes’ phase diversity and its connection to their hierarchical precursors, including the intermediate MAX phases and the ancestral bulk phases, remains limited. Here, in this study, it is hypothesized that the atomic coordination environments adopted by transition metal and nonmetallic atoms in their three‐dimensional (3D) bulk precursors may persist in 2D MXenes to govern their phase diversity. Using high‐throughput modeling based on first‐principles density functional theory, a wide range of MXene phases is unveiled and comprehensively evaluate their relative stabilities across a large chemical space. The key to the approach lies in considering various atomic coordination environments drawn from four types of ancestral bulk phases. Through this comprehensive structural library of MXenes, general guiding principles are uncovered, such as a close alignment between the phase stability of MXenes and that of their 3D precursors. These findings introduce a new design strategy in which the atomic coordination environments in bulk phases can serve as reliable predictors for accessing the diverse structural landscape of MXenes.

MXenes↗

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

Abstract Layered carbides and their analogs with MAX phase (general formula AM n+1 X n ) 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.

Chemistry↗

Phase-Controllable Synthesis of Ultrathin Molybdenum Nitride Crystals Via Atomic Substitution of MoS 2

MXenes are emerging members in the two-dimensional (2D) material family and are highlighted by their high electrical conductivity. Among different MXenes, molybdenum-based MXenes, especially molybdenum nitrides (MoN x ), are rarely accessible through the common synthetic approach of selective etching due to the absence of stable MAX phase precursors. In this work, we apply the atomic substitution approach to synthesize two phases of ultrathin nonlayered molybdenum nitrides (i.e., Mo 5 N 6 and δ-MoN) from 1.6 to 42.9 nm thickness by converting layered MoS 2 under different temperatures. The morphology and 2D nature of MoS 2 are well remained in both phases. These newly created 2D materials are further characterized using Raman spectroscopy, high-resolution transmission electron microscopy, and electrical measurements, suggesting that both phases are highly crystalline and highly conductive down to the thickness of a few nanometers. Moreover, Ohmic contacts are formed between the ultrathin nitrides and Cr/Au electrodes, suggesting the great potential of the obtained nitrides for nanoelectronic device applications. The stability test shows that the Ohmic contact is well maintained after 4 weeks under ambient conditions with a slight degradation in conductivity. Furthermore, this study extends the 2D family by providing highly conductive members, offering desired building blocks for solid-state nanoelectronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Ten Years of Progress in the Synthesis and Development of MXenes

Since their discovery in 2011, the number of 2D transition metal carbides and nitrides (MXenes) has steadily increased. Currently more than 40 MXene compositions exist. The ultimate number is far greater and in time they may develop into the largest family of 2D materials known. MXenes’ unique properties, such as their metal-like electrical conductivity reaching ≈20 000 S cm –1 , render them quite useful in a large number of applications, including energy storage, optoelectronic, biomedical, communications, and environmental. The number of MXene papers and patents published has been growing quickly. The first MXene generation is synthesized using selective etching of metal layers from the MAX phases, layered transition metal carbides and carbonitrides using hydrofluoric acid. Since then, multiple synthesis approaches have been developed, including selective etching in a mixture of fluoride salts and various acids, non-aqueous etchants, halogens, and molten salts, allowing for the synthesis of new MXenes with better control over their surface chemistries. In this paper, a brief historical overview of the first 10 years of MXene research and a perspective on their synthesis and future development are provided. The fact that their production is readily scalable in aqueous environments, with high yields bodes well for their commercialization.

2D materials↗

Oxidation of ultrahigh temperature ceramics: kinetics, mechanisms, and applications

Materials capable of oxidizing in a protective manner at ultrahigh (>1700 °C) temperatures are needed to push beyond this barrier defined by SiC. Although possessing attractive mechanical properties and oxidation resistance, SiC-based materials are ultimately temperature limited by the melting point of SiO 2 . The vast array of ultra-high and high temperature ceramic literature indicates the majority of these materials, like borides, carbides, MAX-phases, and high-entropy ceramics, fall woefully short regarding oxidation resistance. However, for specific applications, like low-orbit aeropropulsion, high ballistics coefficient atmospheric re-entry, and hypersonic cruise, there are a few promising materials. Here, oxidation criteria are gathered to build application specific heuristics and are then applied to a multitude of ultra-high temperature ceramics to gauge material efficacy. Discussion of oxidation kinetics, mechanisms and reaction products is offered for each material, identifying strengths, weaknesses, and the remaining gaps in our knowledge.

36 MATERIALS SCIENCE↗

Electronic structure and magnetism of pristine, defected, and strained $\mathrm{Ti_2N}$ $\mathrm{MX}$ene

Here, from first principles electronic structure calculations, we unravel the evolution of structural, electronic, and magnetic properties of pristine, defected, and strained titanium nitride MXene with different functional groups (-F, -O, -H, and -OH). The formation and cohesive energies reveal their chemical stability. The dynamical stability of Ti 2 N mono-layer is also confirmed by phonon calculations. The MAX phase and defect free functionalized MXenes are metallic except for oxygen terminated (Ti 2 NO 2 ) one which is 100% spin polarized half-metallic ferromagnet. The spin–orbit coupling significantly influences the bare MXene (Ti 2 N) to exhibit Dirac topology and band inversion near the high symmetry directions. The strain effect sways the Fermi level thereby shifting it towards lower energy state under compression and towards higher energy state under tensile strain in Ti 2 NH 2 . The Ti 2 NO 2 exhibits exotic electronic structure not only in pristine but also in strained and defected structures. Its half-metallic nature changes to semi-metallic under 1% compression and it is completely destroyed under 2% compression. In single vacancy defect, its band structure remarkably transforms from half-metallic to semi-conducting with large band gap in 12.5% Ti, weakly semi-conducting in 5.5% Ti, and semi-metallic in 12.5% O. The 25% N defect changes its half-metallic characteristic to metallic. Further, the 12.5% Co substitution preserves its half-metallic character, whereas Mn substitution allows it to convert half-metallic characteristic into weak semi-metallic characteristic preserving ferromagnetism. However, Cr substitution converts half-metallic ferromagnetic state to half-metallic anti-ferromagnetic state. The understanding made here on collective structural stability, and electronic band structure, and magnetic phenomena in novel 2D Ti 2 N derived MXenes open up their possibility in designing them for synthesis.

36 MATERIALS SCIENCE↗

Interplay of electronic structure, magnetism, strain, and defects in carbide $\mathrm{MX}$enes

We report the two-dimensional (2D) magnetic and semiconducting materials, including carbide MXenes, are in high demand for magneto-electronic devices and applications. Here, we report a first-principles study of electronic structure and magnetism of a Ti 2 C MXene, its derivatives Ti 2 CT 2 (T = -F, -O, -OH, -H), and the effect of single vacancy defects (25% C, 12.5% O, and 12.5% and 5.5% Ti) and transition metal (V, Cr, Mn, and Co) dopings. The MAX phase Ti 2 AlC is a non-magnetic (NM) metal which upon removal of Al layer forms a pristine Ti 2 C MXene with A-type antiferromagnetic (AFM) semiconductor having reliable transition temperature (T N = 41K) predicted by the Heisenberg model. All the functionalized MXenes are stable as NM metal except for Ti 2 CO 2 which remains semiconducting with NM ground state. The significant effect of spin–orbit coupling (SOC) is evident in the band structure forming Dirac-like cones and band inversions near the Fermi level. Depending upon the type of vacancy defects Ti 2 CO 2 is NM metal and ferromagnetic (FM) metal. The transition metal (TM) doped MXenes fulfill FM Stoner criterion. The V- and Co-doped MXenes are metals, whereas Cr- and Mn-doped are half-metal and semiconductor.

2D magnetism↗

Design of Atomic Ordering in Mo 2 Nb 2 C 3 T x MXenes for Hydrogen Evolution Electrocatalysis

The need for novel materials for energy storage and generation calls for chemical control at the atomic scale in nanomaterials. Ordered double-transition-metal MXenes expanded the chemical diversity of the family of atomically layered 2D materials since their discovery in 2015. However, atomistic tunability of ordered MXenes to achieve ideal composition-property relationships has not been yet possible. In this study, we demonstrate the synthesis of Mo 2+α Nb 2-α AlC 3 MAX phases (0 ≤ α ≤ 0.3) and confirm the preferential ordering behavior of Mo and Nb in the outer and inner M layers, respectively, using density functional theory, Rietveld refinement, and electron microscopy methods. We also synthesize their 2D derivative Mo 2+α Nb 2-α C 3 T x MXenes and exemplify the effect of preferential ordering on their hydrogen evolution reaction electrocatalytic behavior. In conclusion, this study seeks to inspire further exploration of the ordered double-transition-metal MXene family and contribute composition-behavior tools toward application-driven design of 2D materials.

2D materials↗