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At least 19 records

Robust Solar Receivers Using MAX Phase Materials

This work was supported by the U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy under the Solar Energy Technologies Office Award Number 35928. The objective of the proposed effort was to develop and optimize additive manufacturing technologies for low-cost fabrication of high-temperature receivers using MAX phase-based materials (Ti 3 SiC 2 and Ti 3 AlC 2 ). MAX phase materials are a group of ternary metal carbides and nitrides where M stands for an early transition metal element, A is a group 13–16 element, and X is C and/or N. In Phase 1, the binder jetting additive manufacturing process was used to synthesize and characterize the Ti 3 SiC 2 MAX phase material. The typical process involved first producing a TiC preform using binder jetting followed by infiltration of the preform with silicon melt to form Ti 3 SiC 2 in situ. The reaction-infiltrated samples showed formation of MAX phase in the sample core; however, the surface showed cracking. Various process conditions—cooling rates, hold times, Si proportion, etc.—were varied to minimize the surface cracking. The fabricated MAX phase core was characterized by microstructure analysis and evaluations of mechanical properties such as hardness and thermal shock. In Phase 2, the focus included fabrication of Ti 3 SiC 2 MAX phase materials by spark plasma sintering (SPS) and synthesis of Ti 3 AlC 2 MAX phase materials by the Al melt infiltration process. It is expected that Al infiltration will not cause sample cracking, since Al does not expand during solidification. In addition, other processing approaches were investigated to fabricate the MAX phase materials, such as SPS with a graphite bedding approach for producing short-length Ti 3 AlC 2 MAX phase tubes for demonstration of prototypical Concentrating Solar Power receiver tubes. Fabricated samples underwent thermo-mechanical testing to validate the materials for the solar receiver application at temperatures >1000°C. In Phase 3, the effort focused on the development and optimization of the Ti-Al-C MAX phase composite material using the Al melt infiltration approach. We started with optimization of precursor powders and making preform structures by either pressing them in a die or using the binder jetting additive manufacturing process followed by Al melt infiltration. In addition, we investigated the formation of preform structures by cold isostatic pressing followed by Al melt infiltration for making Ti-Al-C MAX phase composite. Thermo-mechanical characterizations, such as creep, strength, and thermal shock, were conducted to establish the structures’ performance.

36 MATERIALS SCIENCE↗

Development of Ti 3 SiC 2 MAX phase tubular structures for solar receiver applications

Solar receiver tubes are key components of concentrating solar-thermal power (CSP) systems that harvest solar energy. For better efficiency, the Gen3 CSP receivers, which collect heat into a heat transfer fluid, require a temperature exceeding 700 °C during operation and need to perform under extreme conditions of high temperature and high thermal stress. Operators are seeking CSP designs using new high-temperature structural materials with high thermal conductivity and high creep resistance to achieve a design life of 30 years and thus help recover the plant capital cost sooner. MAX phase materials, which consist of an early transition metal element, an A-group element, and carbon or nitrogen, are expected to exhibit high creep resistance as well as high fracture toughness. Here, in this paper, we describe fabricating both (1) dense Ti 3 SiC 2 MAX phase disks and (2) short-length tubes using field-assisted sintering technology (FAST). First, the disk samples that we fabricated are fully dense and contain ≈90 % Ti 3 SiC 2 MAX phase materials and ≈10 % TiC phase materials. We determined a flexure strength of 519 ± 32 MPa by conducting a four-point bending test at room temperature with rectangular bar samples of ≈100 % density. The thermal conductivity of the Ti 3 SiC 2 MAX phase samples, measured by light flashing analysis, decreases linearly from a value of 41 W . m -1 . K -1 at room temperature to a value of 36 W . m -1 . K -1 at 650 °C. A solar reflectance measurement of the Ti 3 SiC 2 MAX phase revealed that, temperature increases from 400 to 1400 °C, thermal emittance increases from 0.39 to 0.49, while selectivity decreases from 1.8 to 1.4, respectively. Whereas the surface oxidized MAX phase samples after 100 h exposure to air at 1000 °C exhibit that of SiC. Next, we discuss fabrication of the crack-free Ti 3 SiC 2 MAX phase tubular structures accomplished by using FAST processing in graphite bedding. A Ti 3 SiC 2 MAX phase content of > 95 % with traceable ≈3% remaining TiC phase and ≈15 % porosity were demonstrated after high-temperature annealing. An average fracture strength of ≈250 MPa was determined with Ti 3 SiC 2 MAX phase tubes of ≈85 % density by diametral compression testing at room temperature. Our work demonstrated that using FAST processing to produce Ti 3 SiC 2 MAX phase tubular structures for CSP receiver applications is a viable approach.

14 SOLAR ENERGY↗

Quaternary i-MAX Phases (Mo 2/3 RE 1/3 ) 2 AlC (RE: Dy, Tb, Er): Experimental Characterization and First-Principles Insights into their Fundamental Properties

Rare earth (RE)-based materials have unique electronic, magnetic, and optical properties, leading to the recent discovery of atomically layered solids with the chemical formula (M' 2/3 RE 1/3 ) 2 AlC, which have since garnered significant attention in the scientific community. This study aims to synthesize, characterize, and investigate the structural and thermal stability of the RE i-MAX phases. We prepared i-MAX phases using molybdenum (Mo) as M′ and RE elements as Dy, Tb, and Er, namely (Mo 2/3 Dy 1/3 ) 2 AlC, (Mo 2/3 Tb 1/3 ) 2 AlC, and (Mo 2/3 Er 1/3 ) 2 AlC. Structural characterization through x-ray diffraction (XRD) and Raman spectroscopy confirms the formation of the RE-based i-MAX phase, along with the presence of minor impurity phases in the alloys. Thermogravimetric analysis (TGA) conducted up to 1000°C under ambient conditions reveals that the i-MAX phases remain thermally stable up to approximately 450°C, beyond which oxidation leads to a noticeable weight gain in all samples. Differential scanning calorimetry (DSC) measurements during heating and cooling cycles show endothermic and exothermic peaks for (Mo 2/3 Dy 1/3 ) 2 AlC i-MAX in the 410–420°C range, indicating a temperature-induced minor atomic arrangement. In contrast, these peaks are absent in the Tb- and Er-based i-MAX phases. These findings offer valuable insights into the thermal behavior and stability of these i-MAX phases under thermal stress, contributing to a deeper understanding of their unique properties. Furthermore, first-principles density functional theory (DFT) calculations were performed to investigate the electronic and optical properties of the i-MAX phases. The results reveal their metallic nature, with pronounced contributions from Mo and RE elements near the Fermi level and within the conduction band.

Rare earth↗

A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti 2 AlC MAX phase

We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering of Ti 2 AlC with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti-Al-C, Ti-Ga-C, and Ti-Al-Ga-C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (ΔG form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti2(Al 1-x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of twodimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides).

36 MATERIALS SCIENCE↗

Structural and Morphological Characteristics of Rare Earth Element-based MAX Phase and MXene

There has been a tremendous effort for the synthesis of crystalline MAX phases—a family of transition metal carbides and nitrides with a chemical formula of Mn+1AXn, where M is an early transition metal, A belongs to groups XIII – XVI in the periodic table, X is either C or N, and n can be in between 1 and 3. Furthermore, these materials have shown thermal and electrical conductance and have low density and high stiffness which open broad aspects of practical applications. Recently double transition metal MAX phases (M’ 2/3 M’’ 1/3 ) 2 AX - out-of-plane ordered, labeled as o-MAX and in-plane ordered, labeled as i-MAX, were reported. However, there are few reports on the synthesis and characterization of i-MAX and the corresponding MXenes. In this work, we synthesized Molybdenum-based rare earth containing i-MAX phase using arc melt technique. We then removed “A” element of i-MAX phase by acid treatment and sonication which resulted in two-dimensional (2D) transition metal carbides called MXenes. These MXenes offer high conductivity, hydrophilicity, magnetism, good dispersion ability in solvents, mechanical stability, and structural diversity with at least 100 stoichiometric MXene compositions and are recognized as multifunctional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accelerated radiation tolerance testing of Ti-based MAX phases

MAX phases have recently attracted significant attention for potential nuclear applications due to their novel properties such as unique hexagonal-compact nanolayered crystal structure, high-machinability due to lower hardness levels compared to conventional ceramics, and high-chemical inertness. In order for MAX phases to be used in nuclear reactors, two aspects deserve detailed investigations: (i) their phase stability at high-temperatures and (ii) microstructural defect formation and recovery induced by energetic particle irradiation. To date, degradation mechanisms of MAX phases at high-temperatures and following irradiation are largely unexplored fields of research. This work focuses on the evaluation of two Ti-based MAX phases – Ti 2 AlC and Ti 3 SiC 2 – within the context of extreme environments. To accomplish this, a one-of-a-kind comparison between neutron irradiations, performed over a decade of research at the High Flux Isotope Reactor (HFIR), and heavy-ion irradiations, carried out in situ in a Transmission Electron Microscope (TEM) at the MIAMI-2 facility, has been conducted. The results show Ti-based MAX phases are prone to accelerated decomposition under the conditions investigated. This questions the hypothesis that MAX phases exhibit high phase stability, especially when used in future nuclear energy systems where energetic particle irradiation is a dominating degradation mechanism.

36 MATERIALS SCIENCE↗

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↗

Porous Ti 3 AlC 2 MAX phase enables efficient synthesis of Ti 3 C 2 T x MXene

Abstract MXenes, a large family of two‐dimensional carbides and/or nitrides, are among the most studied materials worldwide due to their great diversity of structures and compositions. Their unique properties find use in several applications. Typically, they are manufactured by selective wet‐chemical etching of layered MAX phase ceramics, which are produced nowadays primarily for MXene synthesis. However, the synthesis of MAX phases has not been changed since the time of their use in structural and high‐temperature applications, and it has not been optimized for MXene manufacturing. The main purpose of this study is to develop a porous Ti 3 AlC 2 MAX phase that can be easily ground into individual grains without time‐consuming, harsh, and tedious crushing and milling steps. Moreover, we also demonstrate the synthesis of highly porous Ti 3 AlC 2 from an inexpensive titanium sponge instead of a highly pure titanium powder and explain the mechanisms of reaction sintering and formation of porous MAX phase. MXene obtained from this MAX phase, Ti 3 C 2 Tx, shows larger flake size and higher electrical conductivity in thin films, compared to the materials produced from the costly fine titanium powder. The proposed approach may apply to the synthesis of other MAX phases as well.

Materials Science↗

Utilities for master source code distribution: MAX and Friends

MAX is a program for the manipulation of FORTRAN master source code (MSC). This is a technique by which one maintains one and only one master copy of a FORTRAN program under a program developing system, which for MAX is assumed to be VAX/VMS. The master copy is not intended to be directly compiled. Instead it must be pre-processed by MAX to produce compilable instances. These instances may correspond to different code versions (for example, double precision versus single precision), different machines (for example, IBM, CDC, Cray) or different operating systems (i.e., VAX/VMS versus VAX/UNIX). The advantage os using a master source is more pronounced in complex application programs that are developed and maintained over many years and are to be transported and executed on several computer environments. The version lag problem that plagues many such programs is avoided by this approach. MAX is complemented by several auxiliary programs that perform nonessential functions. The ensemble is collectively known as MAX and Friends. All of these programs, including MAX, are executed as foreign VAX/VMS commands and can easily be hidden in customized VMS command procedures.

Felippa, Carlos A.↗

Current Advances in i‐MAX Phases and their Two Dimensional Derivative i‐MXenes: Challenges and Opportunities (Adv. Electron. Mater. 21/2025)

The discovery of quaternary (M′ 2/3 M′′ 1/3 ) 2 AX phases has introduced newly ordered i-MAX phases in the MAX phase community. These atomically layered solids display in-plane chemical ordering of M′ and M′′, featuring a frustrated triangular lattice overlaid on an M′ honeycomb arrangement and an A Kagomé lattice. This unique structure gives rise to novel electronic and magnetic properties, paving the way for diverse applications and the creation of new MXenes. Both experimental and theoretical research have confirmed that these i-MAX phases can be chemically exfoliated into single- or multilayered and vacancy-ordered 2D transition metal carbides, known as i-MXenes. These 2D i-MXenes exhibit intriguing optical, electrochemical, piezoelectric, and magnetic properties, which are decidedly reliant on the surface functional groups (-F, -OH, -O). This review encompasses all available theoretical and experimental studies on i-MAX and i-MXenes, with a focus on their fundamental properties, organized in multiple sections. Along with the experimental investigation, significant attention is also directed toward theoretical predictions of potential i-MAX phases and i-MXenes, including their structural, vibrational, electronic, optical, magnetic, mechanical, piezoelectric, and electrochemical properties. This article provides a comprehensive understanding of vital properties of these materials by providing a review of foundational literature with existing challenges, limitations, and future perspectives.

electrochemical, electronic↗

Are repeaters responsible for gamma-ray burst average V/V(max) less than 0.5?

We show that gamma-ray bursts, observed by the Konus experiment on Venera 11 and Venera 12, from the three identified sources of short-term repeating bursts have a very low average V/V(max) of only 0.17 +/- 0.10 and are very important contributors to the low average V/V(max) of 0.43 +/- 0.03 found from the entire Konus burst sample. We further point out that the expected number of additional, as yet unidentified, repeating sources is quite sufficient to account for the low Konus average V/V(max), assuming that the average V/V(max) for bursts from all other sources is 0.5. Thus we suggest that the class of short-term repeating gamma-ray burst sources, as yet only partially identified, are a high-luminosity population that could be responsible for the values of average V/V(max) less than 0.5 also found by the BATSE, SMM, and other gamma-ray burst experiments. We note, however, that repeating bursts cannot as yet be identified solely by their spectral and temporal properties.

Lingenfelter, R. E.↗

The effect of repeating gamma-ray bursts on V/V(sub max)

I consider the effect of repeating burst sources on the the mean value of V/V(sub max) statistic. I find that if the burst sources are distributed homogeneously in a d-dimensional space, the mean value of V/V(sub max) converges to d/(d+3) as long as the luminosity function is dependent of position. Choosing the brightest event from a cluster of k events shifts the luminosity function to higher luminosities, but if the original luminosity function is position independent, it remains so. Therefore the treatment of repeating events, if applied consistently, will not affect the effectiveness the mean value of V/V(sub max) as a test of burst homogeneity. The calculation of the mean value of V/V(sub max) for apparent repeating and non-repeating source populations will be raised by the incorrect classification of faint bursts. In conclusion, the current practice of calculating the mean value of V/V(sub max) using all bursts, even apparent repeaters, and treating multispike bursts as single bursts, is valid and consistent.

Band, David L.↗

Influence of simulated microgravity on the VO2 max of nontrained and trained rats

Head-down suspension (HDS) of rats has evolved as a useful model for the simulation of a microgravity environment. Previous HDS experiments with rats have shown an impaired capacity to perform aerobic exercise as demonstrated by reductions in maximum oxygen consumption (VO2 max), treadmill run time (RT), and mechanical efficiency (ME) of treadmill running at submaximal conditions. To determine whether endurance training (TR) before HDS would modify exercise performance, male Sprague-Dawley rats were assigned to nontrained (NT) or TR groups for 6 wk and exposed to HDS or cage control (CC) conditions for 29 days. The rats were tested for VO2 max, RT, and ME before treatment and on days 7, 14, 21, and 28. In addition, water and electrolyte excretion was measured on days 1 and 21 of the experimental period. Before HDS, the TR rats had significantly higher measures of VO2 max (15%) and RT (22%) than the NT rats. On day 28, HDS was associated with significant reductions in absolute VO2 max (ml/min) in TR (-30%) and NT (-14%) rats. Relative VO2 max (ml.min-1.kg-1) was significantly reduced in TR (-15%) but not NT rats. Similar reductions in RT occurred in TR (-37%) and NT (-35%) rats by day 28. ME was reduced 22% in both TR and NT rats after 28 days of suspension. HDS elicited diuresis, natriuresis, and kaliuresis in TR rats after 21 days but not after 24 h. In contrast, HDS-NT rats exhibited no diuretic, natriuretic, or kaliuretic responses.(ABSTRACT TRUNCATED AT 250 WORDS).

Non-NASA Center↗

Setting a VO2 Max Standard for NASA Astronauts During Spaceflight

Aerobic fitness is best measured by Maximal Aerobic Capacity or VO2 Max which is defined as a measure of oxygen utilization and transport. Increased Vo2 max indicates improved oxygen consumption during high level exercise and is widely accepted as a predictor of an individual's likelihood of successfully completing a demanding task. As such, agencies and organizations have adopted VO2 max as part of a comprehensive set of physical requirements. The purpose of this study is to review the literature and existing medical and occupational VO2 max data, to propose a VO2 max standard for NASA astronauts for training and spaceflight.

Shahi, Varun↗

Synthesis, microstructure and micro-mechanical characterization of metal (Nb, Ti) – MAX phase (Ti 2 AlC) nanolaminates

We utilize elevated temperature physical vapor deposition (PVD) techniques to design metal/MAX multilayered nanocomposite thin films with alternating nanoscale metallic (Nb, Ti) and MAX phase (Ti 2 AlC) layer thicknesses. These metal/MAX nanolaminate architectures attempt to exploit a unique hierarchical topology – as interfaces between the layers are expected to be in direct competition with the internal interfaces within the MAX layers, to drive their tunable macroscopic mechanical behavior. Two metal/MAX nanolaminates – Nb/Ti 2 AlC and Ti/Ti 2 AlC – were deposited. The Nb/Ti 2 AlC metal/MAX system showed highly diffused layer interfaces with distinct Ti – rich and Nb–Al – rich layers, with the presence of MAX phase alongside TiC and other Ti–Al and Nb–Al intermetallic phases. The Nb/Ti 2 AlC system possessed a layered architecture, though the MAX phases were not found to be continuously present in each alternating layer. The second Ti/Ti 2 AlC system showed a non-lamellar nanocomposite microstructure and the formation of mixed Ti n+1 AlC n phases (a mix of n = 1, 2), and no indication of layering. Diffusion occurring between the metal/MAX layers in both cases, likely due to the elevated temperatures during the deposition process, is speculated as the likely cause of these resultant microstructures. The mechanical properties of both systems were evaluated using micromechanical (nanoindentation and micro-pillar compression) techniques, which demonstrated high strengths for both systems (Nb system: yield and instability strengths of 4.88 ± 0.1 GPa and 5.57 ± 0.03 GPa, Ti system: yield and instability strength of 5.61 ± 0.28 GPa and 6.21 ± 0.25 GPa). In conclusion, this work highlights the promising mechanical properties of metal/MAX multilayered depositions and summarizes the challenges in PVD synthesis of metal/MAX multilayered nanolaminates.

MAX phase↗

Tribological behavior of spark plasma sintered Ti 3 SiC 2 MAX phase composites

Ti₃SiC₂ MAX phases are considered promising candidates for tribological applications; but, their low hardness (5-6 GPa) can lead to increased abrasive wear and higher wear rates. This study investigates the effect of incorporating hard SiC particles on microstructure, mechanical, and tribological behavior of Ti₃SiC₂-SiC-based MAX phase composites prepared using spark plasma sintering at 1400 °C, 40 MPa, 15-minute holding time. Phase and microstructural characterization of composites confirmed the formation of Ti₃SiC₂ MAX phase (90%) along with TiC as a minor phase (10%). For Ti₃SiC₂-SiC, homogeneous distribution of SiC grains within Ti₃SiC₂ matrix resulted in increased hardness from ~11.6 GPa to ~14.8 GPa; however, the flexural strength decreased from ~615 MPa to ~597 MPa due to coefficient of thermal expansion mismatch. Tribological behavior of Ti₃SiC₂-SiC MAX phase composites was assessed using unidirectional sliding ball-on-flat tests with a 52100 steel ball at different loads and a constant speed of 0.05 m/s. SiC reinforced composites exhibited a decreased friction coefficient from 0.39 to 0.29 and wear rates comparable to Ti₃SiC₂ (7-10×10⁻³ mm³/N·m). SEM and EDS analysis of the worn surfaces indicated material transfer from the steel ball counter body and its oxidation due to frictional heating, at lower loads (2N and 5N), whereas at higher load (10N), fracture of the transfer layer dominated, with the presence of microcracks, delamination, grain pull-outs, and wear debris. Improved mechanical properties and good adhesion of SiC with Ti₃SiC₂ matrix resulted in reduced microcracks and grain pull-outs, making Ti₃SiC₂-SiC/Steel tribo-pair more suitable for tribological applications.

36 MATERIALS SCIENCE↗

2D in-Plane Ordered MXene Nanosheets Derived from (Mo 2/3 Er 1/3 ) 2 AlC Rare-Earth i-MAX for Energy Storage Applications

MXenes have become one of the most versatile families of two-dimensional (2D) materials due to their high conductivity, hydrophilicity, and remarkable electrochemical performance. This has stimulated intense efforts to design and synthesize MXenes, including structurally unique in-plane ordered 2D MXenes called i-MXenes. Here, we have synthesized the quaternary rare earth (RE)-based i-MAX phase (Mo 2/3 Er 1/3 ) 2 AlC using an arc melting method, and the corresponding 2D i-MXene was then obtained through a LiF/HCl soft etching process. Literature studies have shown that Al and the RE element are etched out during the etching process, leading to the formation of pure vacancy-ordered Mo1.33C 2D i-MXene. However, our investigation reveals that upon exposure to a fluorine solution, the i-MAX phase forms RE fluoride impurities, which are challenging to remove through HCl−DI water washing and persist in the final product, resulting in impure Mo 1.33 C@Er i-MXene. These results were confirmed by various characterizations such as X-ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy, and scanning transmission electron microscopy. Although the Mo 1.33 C@Er electrode showed a 24-fold increase in specific capacitance compared to its parent i-MAX phase, it still exhibited a high charge-transfer resistance arising from the insulating nature of RE fluoride byproducts, which adversely influence the overall capacitance behavior of the synthesized 2D Mo 1.33 C@Er i-MXenes. This study contributes to identifying pathways for the preparation of pure 2D i-MXenes from RE-based i-MAX phases and developing improved synthesis methods. With additional process optimization, the 2D i-MXene holds a strong potential for electrochemical energy storage applications. Additionally, the electronic structures of Mo 1.33 C were theoretically studied using first-principles density functional theory calculations, which revealed that pristine Mo 1.33 C is metallic, and this metallic nature is preserved even with −O, −F, and mixed functionalization.

chemical structure↗