Two-dimensional Transition Metal Carbides Research Articles

Centrifugal-Gravity-Enforced Deposition of MXene Electrodes for High-Performance and Ultrastable Microsupercapacitors.

Two-dimensional (2D) transition metal carbides, known as MXenes, have captured much attention for their excellent electrical conductivity and electrochemical capability. However, the susceptibility of MXenes to oxidation, particularly Ti3C2Tx transforming into titanium dioxide upon exposure to ambient air, hinders their utilization for extended operational life cycles. This work introduces a simple and straightforward method for producing ultrathin MXene electrode films tailored for energy storage applications, employing centrifugal-gravity force. Our approach significantly suppresses the oxidation phenomenon that arises in MXene materials and also effectively prevents the recrystallization of potentially residual LiF during the film formation. Additionally, the utilization of this MXene electrode in an all-solid-state microsupercapacitor (MSC) with an interdigitated pattern demonstrates an exceptionally improved and stable electrochemical performance. This includes a high volumetric capacitance of approximately 467 F cm-3, an energy density of around 65 mWh cm-3, and impressive long-term cycle stability, retaining about 94% capacity after 10 000 cycles. Moreover, a downsized MSC device exhibits remarkable mechanical durability, retaining over 98% capacity even when folded and sustaining stability over extended periods. Therefore, we believe that this study provides valuable insights for advancing highly integrated energy storage devices, ensuring exceptional electrochemical efficiency and prolonged functionality in diverse environments, whether ambient or humid.

Stabilizing the Bulk-Phase and Solid Electrolyte Interphase of Silicon Microparticle Anode by Constructing Gradient-Hierarchically Ordered Conductive Networks.

The poor bulk-phase and interphase stability, attributable to adverse internal stress, impede the cycling performance of silicon microparticles (µSi) anodes and the commercial application for high-energy-density lithium-ion batteries. In this work, a groundbreaking gradient-hierarchically ordered conductive (GHOC) network structure, ingeniously engineered to enhance the stability of both bulk-phase and the solid electrolyte interphase (SEI) configurations of µSi, is proposed. Within the GHOC network architecture, two-dimensional (2D) transition metal carbides (Ti3C2Tx) act as a conductive "brick", establishing a highly conductive inner layer on µSi, while the porous outer layer, composed of one-dimensional (1D) Tempo-oxidized cellulose nanofibers (TCNF) and polyacrylic acid (PAA) macromolecule, functions akin to structural "rebar" and "concrete", effectively preserves the tightly interconnected conductive framework through multiple bonding mechanisms, including covalent and hydrogen bonds. Additionally, Ti3C2Tx enhances the development of a LiF-enriched SEI. Consequently, the µSi-MTCNF-PAA anode presents a high discharge capacity of 1413.7 mAh g-1 even after 500 cycles at 1.0 C. Moreover, a full cell, integrating LiNi0.8Mn0.1Co0.1O2 with µSi-MTCNF-PAA, exhibits a capacity retention rate of 92.0% following 50 cycles. This GHOC network structure can offer an efficacious pathway for stabilizing both the bulk-phase and interphase structure of anode materials with high volumetric strain.

Ti3C2 (MXene), an advanced carrier system: role in photothermal, photoacoustic, enhanced drugs delivery and biological activity in cancer therapy.

In the realm of healthcare and the advancing field of medical sciences, the development of efficient drug delivery systems become an immense promise to cure several diseases. Despite considerable advancements in drug delivery systems, numerous challenges persist, necessitating further enhancements to optimize patient outcomes. Smart nano-carriers, for instance, 2D sheets nano-carriers are the recently emerging nanosheets that may garner attention for targeted delivery of bioactive compounds, drugs, and genes to kill cancer cells. Within these advancements, Ti3C2TX-MXene, characterized as a two-dimensional transition metal carbide, has surfaced as a prominent intelligent nanocarrier within nanomedicine. Its noteworthy characteristics facilitated it as an ideal nanocarrier for cancer therapy. In recent advancements in drug delivery research, Ti3C2TX-MXene 2D nanocarriers have been designed to release drugs in response to specific stimuli, guided by distinct physicochemical parameters. This review emphasized the multifaceted role of Ti3C2TX-MXene as a potential carrier for delivering poorly hydrophilic drugs to cancer cells, facilitated by various polymer coatings. Furthermore, beyond drug delivery, this smart nanocarrier demonstrates utility in photoacoustic imaging and photothermal therapy, further highlighting its significant role in cellular mechanisms.

Highly sensitive determination of acyclovir using Ti3C2-CS-MWCNTs-COOH/GCE composite as a sensing platform

Acyclovir (Acyclovir, ACV) is an antiviral drug which, despite its favorable safety profile, can have systemic adverse effects, following improper use. This study prepared a clay-like two-dimensional transition metal carbide Ti3C2 by etching Ti3AlC2 with LiF and HCl. Carboxylated multi walled carbon nanotubes (Carboxylated multi-walled carbon nanotubes, MWCNTs-COOH) were combined with Ti3C2 using chitosan (Chitosan, CS) as solvent and ultrasonic treatment. The nanocomposite was then modified onto the surface of a glassy carbon electrode (Glassy carbon electrode, GCE) to develop an electrochemical sensor for the detection of ACV. The Ti3C2-CS-MWCNTs-COOH/GCE nanocomposite was characterized by X-ray diffractometry (X-ray diffractometry, XRD), scanning electron microscope (Scanning electron microscope，SEM), and cyclic voltammetry (Cyclic voltammetry，CV), as well as the electrochemical impedance method (Electrochemical impedance，EIS). The successful preparation of Ti3C2-CS-MWCNTs-COOH, and the good electrochemical performance of the electrode were verified. Linear scanning voltammetry (Linear scan voltammetry，LSV) was used to quantify the ACV. The linear range of the method is wider than other works (0.05 ~ 20.0 and 20.0 ~ 500.0 uM), with a low detection limit (0.088 uM). The sensor achieves sensitive detection of ACV and can be used for the analysis of ACV in pharmaceutical and urine dosage forms, with recoveries of 95.5% ~ 97.6% and 95.6% ~ 97.5%, respectively. For the first time, this sensor utilizes clay-like Ti3C2 with a larger specific surface area in combination with MWCNTs-COOH for ACV detection, which exhibits excellent immunity to interference, repeatability, reproducibility, and stability. This method provides a rapid and sensitive method for the determination of ACV, and lays foundations for developing miniaturized field rapid test detectors.

Fabrication strategies, applications and prospects of MXene titanium nitride (Tin+1NnTx): A mini review

MXenes, as promising two-dimensional (2D) transition metal carbides or nitrides, are a promising new family of 2D materials. MXenes have superior electrical conductivity, a unique accordion-like structure, excellent mechanical properties and abundant surface termination, which make them the preferred material for the ever-growing market of energy storage, adsorption, gas sensing and other fields. As one of the typical representatives of the MXene family, Tin+1NnTx MXene is notable due to its high conductivity, high specific capacitance, high catalytic activity and low precursor cost compared to other MXenes and can be used for clean energy storage and catalysis applications. However, relatively little is currently known about the MXene Tin+1NnTx, and a special review on the synthesis, properties, and applications of Tin+1NnTx has not been reported to date. Herein, we overview and introduce the synthesis progress, application and properties of MXene Tin+1NnTx. The major problems and bottlenecks are objectively dissected and evaluated. In addition, future viewpoints and research opportunities are presented for the development of advanced MXene and MXene-based materials.

Exploring transformative and multifunctional potential of MXenes in 2D materials for next-generation technology

MXenes, a rapidly growing family of two-dimensional (2D) transition metal carbides, nitrides, or carbonitrides (Mn+1XnTx, where M is a transition metal, X is carbon, nitrogen, or both, and T represents surface functional groups), have captured the scientific community's interest due to their exceptional physicochemical properties and diverse technological applications. This comprehensive review explores the latest breakthroughs in MXene synthesis and characterisation, emphasising their multifaceted applications in energy storage, catalysis, sensing, and other cutting-edge domains. This review examines the most widely used MXene synthesis strategies, including selective etching and delamination, and highlight recent advancements in controlling surface terminations, composition, and morphology. The influence of these synthetic parameters on MXene properties is discussed in detail. Characterisation techniques, ranging from spectroscopic methods to electron microscopy, are essential for elucidating MXenes' structure-property relationships. Research into energy storage leverages MXenes' high electrical conductivity, large surface area, and chemical tunability. This has led to significant progress in the field. This paper presents research efforts focused on optimising MXenes for both battery and supercapacitor applications. Additionally, the catalytic prowess of MXenes, particularly in electrocatalysis and photocatalysis, is explored, emphasising their role in green energy technologies and environmental remediation. MXenes' remarkable sensitivity and selectivity make them promising candidates for sensing various gases, biomolecules, and ions, offering exciting possibilities in healthcare and environmental monitoring. Importantly, this review underscores the need for continued optimisation of MXene synthesis protocols to achieve large-scale production, enhanced stability, and precise control over properties across various fields.

Removal of heavy metal ions from wastewater using two-dimensional transition metal carbides

Water is an indispensable material for human life. Unfortunately, the development of industrial activities has reduced the quality of water resources in the world. Meantime, heavy metals are an important factor in water pollution due to their toxicity. This study highlights the method for the capture of heavy metal ions from wastewater using the procedure of adsorption. The adsorption of toxic heavy metal ions (Pb2+, Hg2+, and Cd2+) on Ca2C as well as Cr2C carbide-nitride MXene monolayers is investigated using the density functional theory. We have carried out the optimization of the considered MXenes by nine DFT functionals: PBE, TPSS, BP86, B3LYP, TPSSh, PBE0, CAM-B3LYP, M11, and LC-WPBE. Our results have shown a good agreement with previously measured electronic properties of the Ca2C and Cr2C MXene layers and the PBE DFT method. The calculated cohesive energy for the Ca2C and Cr2C MXene monolayers are −4.12 eV and −4.20 eV, respectively, which are in agreement with the previous studies. The results reveal that the adsorbed heavy metal ions have a substantial effect on the electronic properties of the considered MXene monolayers. Besides, our calculations show that the metal/MXene structures with higher electron transport rates display higher binding energy as well as charge transfers between the metal and Ca2C and Cr2C layers. Time-dependent density functional analysis also displayed “ligand to metal charge transfer” excitations for the metal/MXene systems. The larger Ebin for the Pb@Ca2C as well as Pb@Cr2C are according to larger redshifts which are expected (Δλ = 45 nm and 71 nm, respectively). Our results might be helpful for future research toward the application of carbide-nitride MXene materials for removing wastewater pollutants.

Deep eutectic supramolecular polymer functionalized MXene for enhancing mechanical properties, photothermal conversion, and bacterial inactivation of cellulose textiles

Two-dimensional (2D) transition metal carbides (Ti3C2Tx MXene) have gained significant attention for their potential in constructing diverse functional materials, However, MXene is easily oxidized and weakly bound to the cellulose matrix, which pose challenges in developing MXene-decorated non-woven fabric with strong bonding and stable thermal management properties. Herein, we successfully prepared deep eutectic supramolecular polymer (DESP) functionalized MXene to address these issues. MXene can be wrapped with DESP to be insulated from water and protected from being oxidized. Subsequently, we achieved an efficient in-situ deposition of DESP-functionalized MXene onto fibers through a combination of dip coating and photopolymerization technique. The resulting nonwoven fabric (CNs-DESP@M) exhibited excellent photothermal conversion properties along with rapid thermal response and functional stability. Interestingly, the interface bonding between MXene and the fiber surface was significantly enhanced due to the abundant pyrogallol groups in DESP, resulting in the composite textile exhibiting commendable mechanical properties (2.68 MPa). Moreover, the as-prepared textile demonstrates outstanding bactericidal efficacy against both Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). The multifunctional textile, created through a facile and efficient approach, demonstrates remarkable potential for applications in smart textiles, catering to the diverse needs of individuals in the future.

One-step Synthesis of Organic Terminal 2D Ti3C2Tx MXene Nanosheets by Etching of Ti3AlC2 in an Organic Lewis Acid Solvent.

The surface and interface chemistry are critical for controlling the properties of two-dimensional transition metal carbides and nitrides (MXenes). Numerous efforts have been devoted to the functionalization of MXenes with small inorganic ligands; however, few etching methods have been reported on the direct bonding of organic groups to MXene surfaces. In this work, we demonstrated an efficient and rapid strategy for the direct synthesis of 2D Ti3C2Tx MXene nanosheets with organic terminal groups in an organic Lewis acid (trifluoromethanesulfonic acid) solvent, without introducing additional intercalations. The dissolution of aluminum and the subsequent in situ introduction of trifluoromethanesulfonic acid resulted in the extraction of Ti3C2Tx MXene (T=CF3SO3 -) (denoted as CF3SO3H-Ti3C2Tx) flakes with sizes reaching 15 μm and high productivity (over 70 %) of monolayers or few layers. More importantly, the large CF3SO3H-Ti3C2Tx MXene nanosheets had high colloidal stability, making them promising as efficient electrocatalysts for the hydrogen evolution reaction.

Nano-Innovations in Cancer Therapy: The Unparalleled Potential of MXene Conjugates.

MXenes are two-dimensional transition metal carbides, nitrides, and carbonitrides that have become important materials in nanotechnology because of their remarkable mechanical, electrical, and thermal characteristics. This review emphasizes how crucial MXene conjugates are for several biomedical applications, especially in the field of cancer. These two-dimensional (2D) nanoconjugates with photothermal, chemotherapeutic, and photodynamic activities have demonstrated promise for highly effective and noninvasive anticancer therapy. MXene conjugates, with their distinctive optical capabilities, have been employed for bioimaging and biosensing, and their excellent light-to-heat conversion efficiency makes them perfect biocompatible and notably proficient nanoscale agents for photothermal applications. The synthesis and characterization of MXenes provide a framework for an in-depth understanding of various fabrication techniques and their importance in the customized formation of MXene conjugates. The following sections explore MXene-based conjugates for nanotheranostics and demonstrate their enormous potential for biomedical applications. Nanoconjugates, such as polymers, metals, graphene, hydrogels, biomimetics, quantum dots, and radio conjugates, exhibit unique properties that can be used for various therapeutic and diagnostic applications in the field of cancer nanotheranostics. An additional layer of understanding into the safety concerns of MXene nanoconjugates is provided by detailing their toxicity viewpoints. Furthermore, the review concludes by addressing the opportunities and challenges in the clinical translation of MXene-based nanoconjugates, emphasizing their potential in real-world medical practices.

Two-dimensional Janus transition-metal carbide for flexible anode through surface engineering

Two-dimensional transition metal carbides (MXenes) have received tremendous attention because of their great promise in flexible energy storage. Although surface engineering plays an important role in regulating the properties of MXenes with the development of synthesis technology, an atomistic design of surface diversity for desired functionalities is generally limited by purely unified surface termination. Herein, the Janus MXenes consisting of different surface terminations are proposed for flexible anodes through first-principles calculations. Taking Ti2CTT' (T, T' = O, F, or OH) as an illustration of Janus MXenes, critical strains, ideal strengths, Li-ion diffusion barriers, equilibrium voltages, and theoretical capacities are determined and used as descriptors to evaluate the properties of flexible anodes. These Janus MXenes exhibit high critical strains and ideal strengths, indicating their mechanical flexibility. The strain-independent Li-ion diffusion barrier of Ti2COF suggests its fast Li-ion transport even suffering from mechanical deformation, endowing its application potential in flexible anodes. These results establish a theoretical framework for the comprehensive evaluation of flexible anode materials, providing a theoretical scheme for designing flexible anode materials.

Performance simulation of the perovskite solar cells with Ti3C2 MXene in the SnO2 electron transport layer

MXenes, a class of two-dimensional (2D) transition metal carbides and nitrides, have a wide range of potential applications due to their unique electronic, optical, plasmonic, and other properties. SnO2–Ti3C2 MXene with different contents of Ti3C2 (0.5, 1.0, 2.0, 2.5 wt‰), experimentally, has been used as electron transport layers (ETLs) in Perovskite Solar Cells (PSCs). The SCAPS-1D simulation software could simulate a perovskite solar cell comprised of CH3NH3PbI3 absorber and SnO2 (or SnO2–Ti3C2) ETL. The simulation results like Power Conversion Efficiency (PCE), Open circuit voltage (VOC), Short circuit current density (JSC), Fill Factor (FF), and External Quantum Efficiency (EQE) have been compared within samples with different weight percentages of Ti3C2 MXene incorporated in ETL. Reportedly, the ETL of SnO2 with Ti3C2 (1.0 wt‰) effectively increases PCE from 17.32 to 18.32%. We simulate the role of MXene in changing the ideality factor (nid), photocurrent (JPh), built-in potential (Vbi), and recombination resistance (Rrec). The study of interface recombination currents and electric field shows that cells with 1.0 wt‰ of MXene in SnO2 ETL have higher values of ideality factor, built-in potential, and recombination resistance. The correlation between these values and cell performance allows one to conclude the best cell performance for the sample with 1.0 wt‰ of MXene in SnO2 ETL. With an optimization procedure for this cell, an efficiency of 27.81% is reachable.

X-ray diffraction and photoelectron spectroscopy analyses of MXene electrode material used in energy storage applications – a review

Abstract X-rays have many uses in screening and materials characterization applications. X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) analysis are among them. From the XRD data, a crystal structure can be determined by analysis of the XRD pattern, intensity, and positions of the peaks. Information about the crystallographic space group, lattice parameters, preferred orientation, and crystallite size can be derived. XPS examines the surface chemical state of a sample. This review will focus exclusively on MXene compounds and their analysis using XRD and XPS. MXene are layered compounds with a strong potential for application in energy storage. Since MXenes are two-dimensional (2D) transition metal carbides and nitride, the material exhibit signals indicating the presence of specific transition elements, 1s carbon, and 1s oxygen. Additionally, there is a possibility of detecting an element from group 13 or 14 of the periodic table, such as aluminum, nitrogen, or fluorine. A comprehensive study based on XRD and XPS analytical techniques of 2-dimensional electrode materials may provide advancement in the field of energy storage. MXene especially deserve attention due to their remarkable structural and electrochemical characteristics, such as conductivity, topological, and surface area, which attracted numerous researchers worldwide.

Unveiling the influence of various vacancies on the mechanical properties of Ti4C3O2

Two-dimensional transition metal carbides and nitrides are widely recognized as potential candidates in areas such as energy storage and sensors. In this work, we explore the mechanical properties of Ti4C3O2 with a perfect cell and Ti4C3O2 with vacancies by a first-principles method. The results indicate that the loss of C in the outer layer of Ti4C3O2 is more likely to occur due to the smaller formation energy of C-vacancy. By considering the charge contribution, the removed atom changes the valence electron equilibrium concentration between that atom and its neighbors, which in turn affects the mechanical properties of Ti4C3O2. The presence of various vacancies affects the strength of the TiO bonds on the shear plane, causing Ti4C3O2 to exhibit changes towards brittleness or ductility. It is noteworthy that the elastic modulus, critical strain, and ideal stress of Ti4C3O2 with different concentrations of O vacancies are all approximately the same, suggesting that the variations in their mechanical properties are not significant for Ti4C3O2 with different degrees of O functional group coverage. Our findings offer valuable insights for the development of MXene-based nanoflexible energy storage devices, gas-sensitive sensors, high-temperature environmental applications, and beyond.

Polyimide aerogels with a dual electrically conductive network for electromagnetic interference shielding, piezoresistive sensing, and thermal management

The constant iteration of wearable devices necessitates lightweight electromagnetic shielding materials with multiple functions. In this study, an elastic reduced graphene oxide/polyimide (rGO/PI) aerogel skeleton was prepared through freeze-drying and thermal annealing. Then the highly conductive two-dimensional (2D) transition metal carbide (MXene) was coated onto the rGO/PI skeleton using vacuum impregnation to fabricate MXene@rGO/PI composite aerogels. Due to the dual electrically conductive network formed by rGO and MXene, the MXene@rGO/PI composite aerogels exhibit exceptional electromagnetic interference shielding effectiveness (EMI SE) of 58.7 dB in the X-band at a density of 0.063 g cm−3. Additionally, these composite aerogels demonstrate sensitive piezoresistive sensing capabilities (the electrical resistance variation caused by compressive stress) for detecting human body motion and also possess excellent thermal management properties including efficient Joule heating (up to 108 °C at 10 V) and superior thermal insulation performance. This work presents a feasible strategy for developing polymer-based composites for multi-functional applications such as wearable electronics.

Elastic properties and tensile strength of 2D Ti3C2Tx MXene monolayers

Two-dimensional (2D) transition metal nitrides and carbides (MXenes), represented by Ti3C2Tx, have broad applications in flexible electronics, electromechanical devices, and structural membranes due to their unique physical and chemical properties. Despite the Young’s modulus of 2D Ti3C2Tx has been theoretically predicted to be 0.502 TPa, which has not been experimentally confirmed so far due to the measurement is extremely restricted. Here, by optimizing the sample preparation, cutting, and transfer protocols, we perform the direct in-situ tensile tests on monolayer Ti3C2Tx nanosheets using nanomechanical push-to-pull equipment under a scanning electron microscope. The effective Young’s modulus is 0.484 ± 0.013 TPa, which is much closer to the theoretical value of 0.502 TPa than the previously reported 0.33 TPa by the disputed nanoindentation method, and the measured elastic stiffness is ~948 N/m. Moreover, during the process of tensile loading, the monolayer Ti3C2Tx shows an average elastic strain of ~3.2% and a tensile strength as large as ~15.4 GPa. This work corrects the previous reports by nanoindentation method and demonstrates that the Ti3C2Tx indeed keeps immense potential for broad range of applications.

Water-induced strong isotropic MXene-bridged graphene sheets for electrochemical energy storage.

Graphene and two-dimensional transition metal carbides and/or nitrides (MXenes) are important materials for making flexible energy storage devices because of their electrical and mechanical properties. It remains a challenge to assemble nanoplatelets of these materials at room temperature into in-plane isotropic, free-standing sheets. Using nanoconfined water-induced basal-plane alignment and covalent and π-π interplatelet bridging, we fabricated Ti3C2Tx MXene-bridged graphene sheets at room temperature with isotropic in-plane tensile strength of 1.87 gigapascals and moduli of 98.7 gigapascals. The in-plane room temperature electrical conductivity reached 1423 siemens per centimeter, and volumetric specific capacity reached 828 coulombs per cubic centimeter. This nanoconfined water-induced alignment likely provides an important approach for making other aligned macroscopic assemblies of two-dimensional nanoplatelets.

Tuning the Microenvironment of Water Confined in Ti3C2Tx MXene by Cation Intercalation.

The local microenvironment has recently been found to play a major role in the electrocatalytic activity of nanomaterials. Modulating the microenvironment by adding alkali metal cations into the electrolyte can be used to either suppress hydrogen or oxygen evolution, thereby extending the electrochemical window of energy storage systems, or to tune the selectivity of electrocatalysts. MXenes are a large family of two-dimensional transition metal carbides, nitrides, and carbonitrides that have shown potential for use in electrochemical energy storage applications. Due to their negatively charged surfaces, MXenes can accommodate cations and water molecules between the layers. Nevertheless, the nature of the aqueous microenvironment in the MXene interlayer space is poorly understood. Here, we apply Fourier transform infrared spectroscopy (FTIR) to probe the hydrogen bonding of intercalated water in Ti3C2Tx as a function of intercalated cation and relative humidity. Substantial changes in the FTIR spectra after cation exchange demonstrate that the hydrogen bonding of water molecules confined between the MXene layers is strongly cation-dependent. Furthermore, the IR absorbance of the confined water correlates with resistivity estimated by 4-point probe measurements and interlayer distance calculated from XRD patterns. This work demonstrates that cation intercalation strongly modulates the confined microenvironment, which can be used to tune the activity or selectivity of electrochemical reactions in the interlayer space of MXenes in the future.

Constructing high-density crack-microstructures within MXene interlayers for ultrasensitive and superhydrophobic cellulosic fibers-based sensors

Incorporating biopolymers into two-dimensional transition metal carbides and/or nitrides (2D MXene) has been demonstrated as an effective strategy to improve the mechanical behaviors of MXene-based composites. However, the insulate nature of biopolymers inevitably deteriorated the electrical conductivity and the sensitivity of assembled sensors. Herein, a novel cellulose nanofiber (CNF)/MXene/carbon black (CB) composite was demonstrated as the conductive layer in eco-friendly cellulose paper-based sensors by intercalating the CB into the MXene/CNF interlayer, followed by coating hydrophobic SiO2 for encapsulation. Befitting from the high-density crack-microstructures between CB and MXene, the fabricated superhydrophobic paper CB/CNF/MXene/SiO2 sensor delivered ultrahigh sensitivity of 729.52 kPa−1, low detect limit of 0.29 Pa, rapid response time of 80 ms and excellent stability over 10,000 cycles. Moreover, the fabricated sensor was capable of detecting the physiological parameter of human (e.g. huge/subtle movements) and spatial pressure distribution. Furthermore, the presence of SiO2 layer endowed the sensor with superhydrophobic performance (water contact angle ∼158.2 o) and stable electrical signals under high moisture conditions or even under water. Our work proposed a novel strategy to boost the sensitivity of MXene-based conductive layer in flexible electronic devices.

Universal electronic descriptors for optimizing hydrogen evolution in transition metal-doped MXenes

The integration of transition metal (TM) atoms into two-dimensional (2D) transition metal carbides and nitrides (MXenes) has been identified as a promising strategy for enhancing hydrogen evolution reaction (HER) performance. However, the vast combinatorial space presents challenges for rapid catalyst screening. In response, high-throughput calculations were conducted on Ti2CO2 and Zr2CO2 doped with a wide array of TM single atoms. The local structural and corresponding electronic structural changes were analyzed, with an emphasis on their implications for HER performance. Furthermore, universal electronic descriptors were developed using the Sure Independence Screening and Sparsifying Operator (SISSO) method, harmonizing the Gibbs free energy of hydrogen adsorption (ΔGH*) trends across different MXenes substrates doped with TM atoms. These descriptors enabled the prediction of Cr, Fe, Ru, Pd, Os, and Ir as effective dopants for optimizing the ΔGH* of Hf2CO2, resulting in a reduction of ΔGH* from 1.082 eV to within ±0.2 eV. Our work not only highlights the potential of these TM dopants in significantly enhancing the catalytic activity of MXenes but also underscores the value of universal electronic structure descriptors in rapidly identifying and developing high-performance HER catalysts.