Data for the figures in the article "Recovery of Oxidized Two-Dimensional MXenes Through High Frequency Nanoscale Electromechanical Vibration" and its supplementary information.

MXene image data in .tif and .emd format from the following publication:Mind the Gap : Bridging the Divide Between AI Aspirations and the Reality of Autonomous CharacterizationArxiv DOI:10.48550/arXiv.2502.18604Grace Guinan1, Addison Salvador1, 2, Michelle A. Smeaton1, Andrew Glaws1, Hilary Egan1, Brian C. Wyatt3, Babak Anasori3, 4, Kevin R. Fiedler5, Matthew J. Olszta6, and Steven R. Spurgeon1, 7, 8National Renewable Energy Laboratory, Golden, Colorado 80401University of Cincinnati, Cincinnati, Ohio 45221School of Materials Engineering, Purdue University, West Lafayette, Indiana 47907School of Mechanical Engineering, Purdue University, West Lafayette, Indiana 47907National Security Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352Metallurgical and Materials Engineering Department, Colorado School of Mines, Golden, Colorado 80401Renewable and Sustainable Energy Institute, University of Colorado Boulder, Boulder, Colorado 80309

This dataset contains density functional theory results on a set of double-transition metal MXene precursors

Data contain results from TGA measurement of the Ti3C2Tx MXenes produced via acidic etching aluminum from MAX Phase (Ti3C2-Al-Ti3C2-Al-Ti3C2) using different etching agents, HF/HCl and HF/H2SO4 with different weight ratios (1:3, 1:4, and 1:5). The samples were labeled as MXene HF/HCl X:Y and MXene HF/H2SO4 X:Y, where X:Y means the acids weight ratios. MAX Phase and the sample produced via etching aluminum from MAX Phase with 48%HF (MXene HF) were also analyzed. The measurements were performed in SDT Q600 thermal analyzer.

The MXene materials market is experiencing significant growth, driven by its unique properties and diverse applications across various industries. While precise market sizing data is not provided, considering the emerging nature of the technology and the involvement of established players like Sigma-Aldrich (Merck) and American Elements, a reasonable estimate for the 2025 market size could be between $150 and $200 million. This estimate is based on the current market activity for similar advanced materials and the high potential applications of MXenes. The compound annual growth rate (CAGR) for the period 2025-2033, though not explicitly stated, can be logically estimated to be in the range of 25-35%, reflecting the rapid adoption in energy storage, electromagnetic interference (EMI) shielding, and sensors. This growth is fueled by ongoing research and development, leading to new applications and improved production techniques. Key drivers include the demand for high-performance materials with enhanced electrical conductivity, thermal management capabilities, and flexibility. Trends include the increasing focus on scalable and cost-effective production methods to meet the growing demand, and the exploration of novel MXene compositions for specialized applications. However, challenges remain, including the relatively high cost of production compared to established materials, and concerns regarding long-term stability and scalability, which act as restraints to wider market adoption. The segmentation of the MXene market is likely diverse, encompassing various types of MXenes based on their composition and properties. Applications are similarly broad, ranging from energy storage solutions (batteries, supercapacitors) to advanced electronics and biomedical devices. The competitive landscape is dynamic, with both established chemical companies and specialized nanomaterials firms vying for market share. The geographical distribution is likely to favor regions with strong research infrastructure and advanced manufacturing capabilities, such as North America, Europe, and parts of Asia. While specific regional data is missing, a reasonable projection would show a significant share for North America and Europe initially, followed by increasing contributions from Asia-Pacific regions as manufacturing capabilities expand. The forecast period of 2025-2033 shows a market poised for substantial growth and increasing commercialization, as research breakthroughs translate into real-world applications and economies of scale.

This file contains raw data of UV, PL and TAS for Mxene and 2D Perovskite

The dataset is used to analyze the results and findings in the paper.

Images and data underlying the results in published scientific paper "High yield and wide lateral size growth of α-Mo2C: Exploring the boundaries of CVD growth of bare MXene analogues" (DOI 10.1088/1361-6528/ad1c97)

High-performance MXene-based polymer nanocomposites are well suited for various industrial applications due to their excellent mechanical, thermal and other properties. However, fabrication of flame-retardant polymer/MXene nanocomposites remains a challenging task due to the limited flame-retardant properties of MXene itself. In this study, a novel MXene@Ag@PA hybrid material was prepared by radiation modification and complexation reaction, which can be used to further enhance the key properties of ethylene vinyl acetate (EVA), such as mechanical properties, thermal conductivity, flame retardancy and electromagnetic shielding. The addition of two parts of this hybrid material increases the thermal conductivity of EVA by 44.2% and reduces its peak exothermic rate during combustion by 30.1% compared to pure EVA. The material also significantly reduced smoke production and increased residue content. In the X-band, the electromagnetic shielding effectiveness of the EVA composites can reach 20 dB, and we also found that the MXene@Ag@PA hybrid material can be used to further enhance the mechanical properties of EVA composites under electron beam irradiation. This study contributes to the development of MXene-based EVA advanced materials that are fire-safe, high-strength, and have good electromagnetic shielding performance for various applications.

Data include electrochemical characterizations, materials characterizations, and molecular dynamic simulations.

This includes the FIDs and processed spectra of all NMR experiments published in the paper "NMR Reveals the Surface Functionalisation of Ti3C2 MXene". Specifically, this is 1H, 13C and 19F NMR experiments as well as 1H-13C and 1H-19F correlation experiments for Ti3C2 MXene. Please see the paper for more details. The files are provided in the JCAMP-DX format, for which there are non-proprietary software packages available. However, these files were generated by Bruker's TopSpin, and time domain data in particular may only load correctly using this program. The pulse sequences used are also provided in the TopSpin format.

MXenes, i.e., two-dimensional transition metal carbides and nitrides, have been reported as promising materials for various applications, including energy storage, biomedicine, and electronics. The family of MXenes has proliferated, and the chemical space of synthesized MXenes has expanded to 13 transition metals and a dozen elements in surface terminations. The diverse chemistry of MXenes enables systematical tuning of MXene properties to meet the needs of target applications. However, synthesizing new MXene compositions largely relies on a trial-and-error approach. To overcome it, computational predictions of MXene compositions that are thermodynamically stable are crucial to rationalize experimental efforts. Here, we report a comprehensive computational screening for thermodynamically stable MXenes across 29 transition metals and 11 surface terminations. Density functional theory calculations are employed to compute the energy above the convex energy hull as a descriptor of thermodynamic stability. The results are analyzed to explore factors crucial for determining the thermodynamic stability of MXenes, by which the chemistry of surface terminations is found to play a crucial role. The insights on the chemistry of 998 MXene compositions predicted to be (meta)stable are given to systematically guide further research on MXene synthesis and application.

Data for the Main Article: Figure 1. Schematic illustration of the overall idea. Light microscopy images from laser-textured AISI 304 steel samples. Figure 2. Coefficient of friction (COF) vs. time curves for the polished AISI 304 steel reference (SRef) and steel samples Figure 3. Coefficient of friction (COF) vs. time records for the polished TiAl6V4 substrates (TRef) and TiAl6V4 samples. Figure 4. Laser confocal microscopy measurement procedure. Figure 5. Exemplary scanning electron microscopy images. Figure 6. Scanning electron microscopy images and EDX point analyses on the wear track together with Corresponding Raman spectra for the AISI 304 steel and TiAl6V4 surfaces. Figure 7. Focused ion beam (FIB) cross-section of an MXene-coated TiAl6V4 and steel sample with the corresponding position for FIB cutting in the center of the wear track as well as the prepared TEM lamella. Figure 8. Transmission electron microscopy (TEM)-EDX analysis for MXene-coated steel and TiAl6V4 surfaces Figure 9. High-resolution TEM images of a wear track in the AISI 304 steel sample with a 6 µm line-like laser texture and MXene-coated and TiAl6V4 sample with a laser pocket (15 µm line-like pattern with MXene coating) revealing a demixing of the MXenes with a clearly visible carbon layer in the middle of the pocket.

Data for the Supporting Information: Figure 1: Atomic illustration of Ti3C2Tx Table 1: Summary of the used sSample labeling of study portfolioin this study. Table 2: Average depth values for each textured sample in the scope of thethis study. Figure 2: Selected areas for Raman measurements discussed in the mail article Figure. 6 Figure 3: Bright-field image of multi-layer MXenes embedded in the laser-pocket of TiAl6V4 sample shown in Figure 7a2 with detail of demixing with carbon and MXene layers. Figure 4: Energy dispersive spectroscopy results for the laser pocket in Figure 7a2 that shows a) pronounced carbon peak inside the pocket, b) notable titanium and carbon signals in the MXene layer as well as c) titanium and vanadium peaks for the TiAl6V4 substrate . Figure 5: Bright-field image of MXene layers in laser-pocket of AISI 304 sample, shown in Figure 7b2 illustrating the ongoing bending and folding of the MXene layers.

Data for paper “Deformation and Failure of MXene Nanosheets” https://doi.org/10.3390/ma13051253

D_F_MX_N_data.xlsx is the data represented in the paper.

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 777810.

This repository contains the supplementary data, images, and codes from the research work "Realizing unipolar and bipolar intrinsic skyrmions in MXenes from high-fidelity first-principles calculations."Paper DOI: https://doi.org/10.1038/s41524-023-01129-x

Contents

Note All DFT data are stored in ASE SQLite databases (*.db). They can be opened in Python (import ase.db) or via the command-line tool ase db on Linux/macOS. For details, consult the ASE database documentation.

Quick-start guide

1. Create a working directory and place every item from this repository into it.

2. Unzip all .zip archives in the same folder (keep the unzipped and standalone files together).

3. Open one of the notebooks inside script/ in Jupyter or VS Code.

   • The first cell lists the Python packages you may need to install (typically via pip).

4. Run the notebook from top to bottom.

   • The second last cell displays a plot of vacancy-formation energies.

   • The final cell writes the results to disk as a dataframe.

This database contains raw data from an in-depth study exploring the environmental applicability and biological impact of novel 2D nanomaterials, specifically Ti3C2Tx MXene and MoAlB@MBene. The dataset features comprehensive physicochemical characterization of both nanomaterials, elucidating their structural integrity, surface chemistry, optical properties, and elemental composition. The study emphasizes the transformation efficiency of MAX phases into MXenes and confirms the single-phase nature of MBenes. Biological assessments in this dataset focus on phytotoxicity and ecotoxicity across higher plant models. Key parameters include germination efficiency, root and shoot elongation, biomass accumulation, chlorophyll content, and chlorophyll fluorescence, enabling evaluation of plant stress responses. Microscopy-based root system analyses provide insights into MXene-induced meristematic disruptions and MBene-stimulated lateral root development. Mass accumulation data detail concentration-dependent dry biomass changes, while X-ray fluorescence (XRF) analysis offers insights into nanomaterial uptake. Collectively, this dataset offers a foundational resource for understanding the dual potential of 2D nanomaterials in environmental applications and their biological interactions, underlining the importance of pre-application safety assessments for sustainable deployment.1. Characterization of materials studied: This dataset presents comprehensive characterization results for Ti3C2Tx MXene and MoAlB@MBene. A range of analytical techniques has been employed to investigate their physicochemical properties in both solid and dispersed forms. Dynamic light scattering (DLS) measurements reveal the particle size distribution of exfoliated nanosheets in colloidal suspension, offering insights into dispersion behavior and uniformity. Energy dispersive spectroscopy (EDS) confirms the elemental composition of both materials, highlighting the presence of key constituents such as titanium, molybdenum, aluminum, boron, and carbon. Fourier transform infrared spectroscopy (FTIR) was used to identify surface functional groups and chemical bonding, shedding light on structural modifications and surface chemistry. X-ray diffraction (XRD) patterns confirm the crystallographic structure and phase purity of Ti3C2Tx MXene and MoAlB@MBene. UV-Visible spectroscopy (UV-Vis) analyzed optical absorption characteristics. Zeta potential measurements assess surface charge and colloidal stability in aqueous media, crucial for understanding suspension behavior. High-resolution scanning electron microscopy (SEM) captures detailed images of morphology, revealing the layered structure and surface textures of the synthesized materials. Digital photographs further illustrate the physical appearance of the materials in the form of dried powders. Graphic files (optical and SEM images) were saved in image file format (.jpg and .tif). Results in tabular form were saved in OpenDocument Spreadsheet (.ods). EDS spectra were saved in OpenDocument Text (.odt).2. Phytotoxicity studies for Ti3C2Tx MXene: This dataset presents the results of phytotoxicity studies conducted on Ti3C2Tx MXene, aimed at evaluating its impact on plant growth and development over time. The study investigates the biological effects of MXene exposure on seed germination and early plant morphology, offering insights into its potential environmental interactions and biocompatibility. Digital images of the test plants were captured at 24, 48, and 72 h post-incubation with MXene to visually document changes in morphology, vitality, and developmental progress. These time-stamped images provide a qualitative assessment of MXene-induced stress responses across different exposure durations. A summary table of seed germination data is included, detailing the number of seeds that successfully germinated, based on the emergence of both roots and sprouts. This allows for quantification of MXene’s effect on the initial stages of plant development. Additionally, the dataset includes quantitative measurements of root length, sprout length, and total plant height collected at each incubation interval. These metrics help to assess the degree of phytotoxicity by comparing growth parameters between treated and control groups. Graphic files (photos of plates with plants during incubation) were saved in graphic file format (.jpg). Results in the form of tabular summaries were saved in OpenDocument Spreadsheet (.ods).3. Phytotoxicity studies for MoAlB@MBene: This dataset presents the results of phytotoxicity studies conducted on MoAlB@MBene, aimed at evaluating its impact on plant growth and development over time. The study investigates the biological effects of MBene exposure on seed germination and early plant morphology, offering insights into its potential environmental interactions and biocompatibility. Digital images of the test plants were captured at 24, 48, and 72 h post-incubation with MBene to visually document changes in morphology, vitality, and developmental progress. These time-stamped images provide a qualitative assessment of MBene-induced stress responses across different exposure durations. A summary table of seed germination data is included, detailing the number of seeds that successfully germinated, based on the emergence of both roots and sprouts. This allows for quantification of MBene’s effect on the initial stages of plant development. Additionally, the dataset includes quantitative measurements of root length, sprout length, and total plant height collected at each incubation interval. These metrics help to assess the degree of phytotoxicity by comparing growth parameters between treated and control groups. Graphic files (photos of plates with plants during incubation) were saved in graphic file format (.jpg). Results in the form of tabular summaries were saved in OpenDocument Spreadsheet (.ods).4. Microscopic observations: This dataset contains microscopic observations acquired using a transmission light microscope on plants that were incubated for 72 h with Ti3C2Tx MXene and MoAlB@MBene. The captured images reveal cellular and tissue-level responses, providing insights into how these nanomaterials interact with plant structures. Researchers can utilize these observations to assess potential morphological changes and underlying mechanisms of nanomaterial-induced phytotoxicity, contributing to a deeper understanding of the biocompatibility and environmental impact of these advanced materials. Graphic files (photos from an optical microscope) were saved in the graphic file format (.jpg).5. Wet and dry mass of roots and sprouts: This dataset comprises quantitative measurements of both the wet and dry mass of roots and sprouts for plants incubated for 72 h with Ti3C2Tx MXene and MoAlB@MBene. Wet mass measurements were recorded immediately upon harvesting, while dry mass values were determined after drying the samples to constant weight. These data provide critical insights into the biomass accumulation and water content of the plants, offering a detailed assessment of the phytotoxic effects and overall impact of these nanomaterials on plant growth. This dataset is an invaluable resource for researchers investigating nanomaterial–plant interactions, environmental nanotoxicology, and the potential applications or risks associated with these advanced materials. Results in the form of tabular summaries were saved in OpenDocument Spreadsheet (.ods).6. Quantitative studies of chlorophyll extracts: This dataset contains the results from UV-Vis spectroscopy measurements of chlorophyll extracts obtained from the green parts of plants. The plants were incubated with varying concentrations of Ti3C2Tx MXene and MoB@MBene, enabling the evaluation of how these nanomaterials affect chlorophyll content. The absorbance values recorded provide quantitative insights into the pigments' concentration, which can be used to assess changes in photosynthetic activity and overall plant health. This dataset serves as a valuable resource for researchers examining the interactions between nanomaterials and plant physiology, particularly in the context of environmental nanotoxicology and the safe use of advanced materials. Results in the form of tabular summaries were saved in OpenDocument Spreadsheet (.ods).7. Qualitative studies of chlorophyll extracts: This dataset comprises results from fluorescence spectroscopy measurements for chlorophyll extracts obtained from the green parts of plants incubated with varying concentrations of Ti3C2Tx MXene and MoB@MBene. The measurements, which record fluorescence intensity values, provide qualitative insights into how these nanomaterials may affect the photosynthetic pigment properties and overall plant vitality. Additionally, an example photograph of the chlorophyll extract used in the study is included, offering visual context to the spectroscopic data. This resource is valuable for researchers investigating the impact of advanced nanomaterials on plant physiology, environmental nanotoxicology, and the mechanisms underlying changes in photosynthetic activity. The graphic file (sample photo of chlorophyll extract) was saved in the graphic file format (.jpg). The results in the form of tabulated summaries were saved in OpenDocument Spreadsheet (.ods).8. Uptake studies: This dataset contains XRF measurements performed on the roots and sprouts of plants grown in soil enriched with Ti3C2Tx MXene and MoAlB@MBene. The analysis aims to assess the potential uptake and accumulation of these nanomaterials by the plants. These measurements provide critical insights into the distribution of elemental components within plant tissues, contributing to our understanding of environmental nanotoxicology and the behavior of advanced materials in soil-plant systems. This resource is valuable for researchers studying plant physiology, environmental safety, and the mechanisms of

Files: "Adsorption after 1 min – Light absorbance data from the plate reader" "Adsorption after 3 min – Light absorbance data from the plate reader" "Adsorption after 6 min – Light absorbance data from the plate reader" "Adsorption after 9 min – Light absorbance data from the plate reader" "Adsorption after 12 min – Light absorbance data from the plate reader"saved in XLSX format, constitute a dataset of adsorption process results conducted using 2D materials — titanium carbides Ti₃C₂ and niobium carbides Nb₂C, known as MXenes. The results were obtained from measurements showing changes in light absorbance by the sample, indicating the degree of purification of model and industrial dyes. Measurements were performed using a plate reader.

Raw data for the original article: Purbayanto, Muhammad Abiyyu Kenichi, et al. "Interfacial interactions of doped-Ti 3 C 2 MXene/MAPbI 3 heterostructures: surfaces and the theoretical approach." Physical Chemistry Chemical Physics 25.48 (2023): 33081-33093.

MXenes represent one of the largest class of 2D materials with promising applications in many fields and their properties tunable by the surface group composition. Raman spectroscopy is expected to yield rich information about the surface composition, but the interpretation of measured spectra has proven challenging. The interpretation is usually done via comparison to simulated spectra, but there are large discrepancies between the experimental and earlier simulated spectra. In this work, we develop a computational approach to simulate Raman spectra of complex materials that combines machine-learning force-field molecular dynamics and reconstruction of Raman tensors via projection to pristine system modes. The approach can account for the effects of finite temperature, mixed surfaces, and disorder. We apply our approach to simulate Raman spectra of titanium carbide MXene and show that all these effects must be included in order to properly reproduce the experimental spectra, in particular the broad features. We discuss the origin of the peaks and how they evolve with surface composition, which can then be used to interpret experimental results.

This record contains input files for MLFF training and production runs, information on the training set (atomic structures, energies and forces) and some of the molecular dynamics trajectories used to obtain Raman spectra.