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RESEARCH PAPER · ACS Nano · 2019

Prediction of Synthesis of 2D Metal Carbides and Nitrides (MXenes) and Their Precursors with Positive and Unlabeled Machine Learning

Nathan C. Frey, Jin Wang, Gabriel Iván Vega Bellido, Babak Anasori, Yury G. Gogotsi, Vivek B. Shenoy

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Prediction of Synthesis of 2D Metal Carbides and Nitrides (MXenes) and Their Precursors with Positive and Unlabeled Machine LearningOriginalUniversal Strategy for HF-Free Facile and Rapid Synthesis of Two-dimensional MXenes as Multifunctional Energy Materials835A pathway from 3D to 2D7The Rise of MXenes2541Single Site Cobalt Substitution in 2D Molybdenum Carbide (MXene) Enhances Catalytic Activity in the Hydrogen Evolution Reaction414Machine-Learning Analysis to Predict the Exciton Valley Polarization Landscape of 2D Semiconductors36Rational Design of Flexible Two-Dimensional MXenes with Multiple Functionalities396Energy storage: The future enabled by nanomaterials1919Machine Learning in Nanoscience: Big Data at Small Scales229Synthesis of Mo 4 VAlC 4 MAX Phase and Two-Dimensional Mo 4 VC 4 MXene with Five Atomic Layers of Transition Metals720Cost, performance prediction and optimization of a vanadium flow battery by machine-learning122First-principles screening of novel ferroelectric MXene phases with a large piezoelectric response and unusual auxeticity98Machine learning in materials modeling—fundamentals and the opportunities in 2D materials22Phase behavior of terminating oxygen layer of V2C MXene2Synthesis of heterostructures based on two-dimensional materials2Two-dimensional MXenes: From morphological to optical, electric, and magnetic properties and applications914MXene/Polymer Membranes: Synthesis, Properties, and Emerging Applications682Machine learning: Accelerating materials development for energy storage and conversion370Multifunctional Pure MXene Fiber from Liquid Crystals of Only Water and MXene32Efficient Energy Conversion and Storage Based on Robust Fluoride‐Free Self‐Assembled 1D Niobium Carbide in 3D Nanowire Network121Accelerated Discovery of Potential Organic Dyes for Dye‐Sensitized Solar Cells by Interpretable Machine Learning Models and Virtual Screening58Property-Oriented Material Design Based on a Data-Driven Machine Learning Technique89Strain and electric field tuning of semi-metallic character WCrCO 2 MXenes with dual narrow band gap51Recent progress on discovery and properties prediction of energy materials: Simple machine learning meets complex quantum chemistry62High-Throughput Screening of Hydrogen Evolution Reaction Catalysts in MXene Materials112Taking MXenes from the lab to commercial products238Machine learning prediction of monatomic adsorption energies with non-first-principles calculated quantities12Surface-Related Features Responsible for Cytotoxic Behavior of MXenes Layered Materials Predicted with Machine Learning Approach46Ion sieving by a two-dimensional Ti3C2Tx alginate lamellar membrane with stable interlayer spacing315Towards controlled synthesis of 2D crystals by chemical vapor deposition (CVD)173Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships171Interlayer Space Engineering of MXenes for Electrochemical Energy Storage Applications92Adsorption of Uremic Toxins Using Ti 3 C 2 T x MXene for Dialysate Regeneration122Machine Learning-Enabled Design of Point Defects in 2D Materials for Quantum and Neuromorphic Information Processing164A Machine Learning Model on Simple Features for CO2 Reduction Electrocatalysts207Machine-Learning-Driven Synthesis of Carbon Dots with Enhanced Quantum Yields274Data-driven studies of magnetic two-dimensional materials76Machine learning in materials design: Algorithm and application*62Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning128Computational studies on the structural, electronic and optical properties of M2CT2 (M=Y, Sc and T=F, Cl) MXene monolayer76Harnessing the unique properties of MXenes for advanced rechargeable batteries29High-throughput search for magnetic and topological order in transition metal oxides67Recent Advances in 2D MXene Integrated Smart-Textile Interfaces for Multifunctional Applications178Data-driven assessment of chemical vapor deposition grown MoS2 monolayer thin films38Toward Architected Nanocomposites: MXenes and Beyond41Current trends in MXene research: properties and applications65Deep learning for material synthesis and manufacturing systems: A review74High performance 2D MXene based conducting polymer hybrids: synthesis to emerging applications59High-throughput computational discovery of ternary-layered MAX phases and prediction of their exfoliation for formation of 2D MXenes121Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling61Mechanism of surface and interface engineering under diverse dimensional combinations: the construction of efficient nanostructured MXene-based photocatalysts23MXene-based gas sensors219Prediction of two-dimensional ferroelectric metal Mxenes37A review on optoelectronic device applications of 2D transition metal carbides and nitrides106AlphaCrystal: Contact map based crystal structure prediction using deep learning8Ultrathin nickel oxide nanosheets: Highly exposed Ni3+-doped high-energy {110} facets21Ion Implantation as an Approach for Structural Modifications and Functionalization of Ti 3 C 2 T x MXenes84Predictive AI platform on thin film evaporation in hierarchical structures15Ion‐Selective MXene‐Based Membranes: Current Status and Prospects64Emerging MXenes for Functional Memories60Tunable Schottky contact in graphene/InP3 van der Waals heterostructures32On the Technologies of Artificial Intelligence and Machine Learning for 2D Materials8Machine learning and symbolic regression investigation on stability of MXene materials83The world of two-dimensional carbides and nitrides (MXenes)31912D titanium and vanadium carbide MXene heterostructures for electrochemical energy storage108The data-intensive scientific revolution occurring where two-dimensional materials meet machine learning622D Titanium Carbide (MXene) Based Films: Expanding the Frontier of Functional Film Materials152Research progress of MXene-based catalysts for electrochemical water-splitting and metal-air batteries121Wide Voltage Aqueous Asymmetric Supercapacitors: Advances, Strategies, and Challenges289Nature-inspired green method decorated MXene-based composite membrane for high-efficiency oil/water separation101Ultrahigh-flux and self-cleaning composite membrane based on BiOCl-PPy modified MXene nanosheets for contaminants removal from wastewater63Sparse modeling for small data: case studies in controlled synthesis of 2D materials26MXenes: The two-dimensional influencers164Phase-Controllable Synthesis of Ultrathin Molybdenum Nitride Crystals Via Atomic Substitution of MoS236A strategic review of MXenes as emergent building blocks for future two-dimensional materials: recent progress and perspectives38Advances and emerging challenges in MXenes and their nanocomposites for biosensing applications129Conductive polymer doped two-dimensional MXene materials: opening the channel of magnesium ion transport24Construction of MXene Delivery System Modified by Au Nanoparticles and Its Anti-Breast Cancer Effect1Free energy predictions for crystal stability and synthesisability47From 0D to 3D MXenes: their diverse syntheses, morphologies and applications59In Situ Bridges of Nano-Titanium Dioxide Constructed in Mxene Self-Cleaning Loose Nanofiltration Membranes for Dye Wastewater Treatment9Intelligent control of nanoparticle synthesis through machine learning83Machine learning guided microwave-assisted quantum dot synthesis and an indication of residual H 2 O 2 in human teeth35MXene Based Sensing Materials: Current Status and Future Perspectives75MXene-based materials for remediation of environmental pollutants7Structure defects and electronic properties of MXenes13Synthesis methods and surface chemistry/functionalization of MXene7Theoretical Investigation of Ferroelectric Properties in 2D Materials and Their Applications0Understanding, discovery, and synthesis of 2D materials enabled by machine learning171Recent Advances in Growth of Transition Metal Carbides and Nitrides (MXenes) Crystals114Prospects of titanium carbide-based MXene in heavy metal ion and radionuclide adsorption for wastewater remediation: A review119Mechanics prediction of 2D architectured cellular structures using transfer learning5Design Principles for High-Temperature Superconductors with a Hydrogen-Based Alloy Backbone at Moderate Pressure253Wrinkled and flexible N-doped MXene additive for improving the mechanical and electrochemical properties of the nickel-rich LiNi0.8Co0.1Mn0.1O2 cathode22Theoretical Study on the Electronic Structure and Magnetic Properties Regulation of Janus Structure of M’MCO2 2D MXenes17Structures, properties and applications of two-dimensional metal nitrides: from nitride MXene to other metal nitrides40Mining Insights on Metal–Organic Framework Synthesis from Scientific Literature Texts72Phase diagrams of the terminating oxygen layer on MXenes M2CO sheets (M = Ti, V, Nb)0Prospects of MXenes in energy storage applications120MXenes: An emerging 2D material113Recent advance on machine learning of MXenes for energy storage and conversion45Rapid Advances of Versatile MXenes for Electrochemical Enzyme‐Based Biosensors, Immunosensors, and Nucleic Acid‐Based Biosensors21Exploring the photovoltaic capabilities of Sc4C3 MXene using density functional theory9Deep dive into machine learning density functional theory for materials science and chemistry111Perovskite synthesizability using graph neural networks80Kinetics-driven design of 3D VN/MXene composite structure for superior zinc storage and charge transfer84Flexible MXene films for batteries and beyond96Element‐Doped Mxenes: Mechanism, Synthesis, and Applications140Preparation of Ni-P-Ti3C2Tx-Ce composite coating with enhanced wear resistance and electrochemical corrosion behavior on the surface of low manganese steel32Engineered 2D materials for optical bioimaging and path toward therapy and tissue engineering30Inverse Design of MXenes for High-Capacity Energy Storage Materials Using Multi-Target Machine Learning61DFT practice in MXene-based materials for electrocatalysis and energy storage: From basics to applications76Engineering of surface modified Ti3C2Tx MXene based dually controlled drug release system for synergistic multitherapies of cancer112Automatically Capturing Key Features for Predicting Superionic Conductivity of Solid-State Electrolytes Using a Neural Network9MXenes for electrocatalysis applications: Modification and hybridization158Revealing structural, mechanical, and electronic properties of M 4 C 3 (M = Sc, Ti, Zr, Mo, Hf, and W) MXene monolayers based on first-principle calculations29Ion incorporation on the Zr2CS2 MXene monolayer towards better-performing rechargeable ion batteries21MXenes in aqueous electrochemical energy systems9MXenes Thin Films: From Fabrication to Their Applications77Tunable Structured MXenes With Modulated Atomic Environments: A Powerful New Platform for Electrocatalytic Energy Conversion51Application of MXene in the diagnosis and treatment of breast cancer: A critical overview26Tuned layered double hydroxide-based catalysts inducing singlet oxygen evolution: Reactive oxygen species evolution mechanism exploration, norfloxacin degradation and catalysts screen based on machine learning51MXenes and Other Two-Dimensional Materials for Membrane Gas Separation: Progress, Challenges, and Potential of MXene-Based Membranes54Extreme Ion‐Transport Inorganic 2D Membranes for Nanofluidic Applications60Recent Advances in 2D‐MXene Based Nanocomposites for Optoelectronics46Prediction of Carbon Dioxide Reduction Catalyst Using Machine Learning with a Few-Feature Model: WLEDZ32Machine-learning accelerated identification of exfoliable two-dimensional materials22Insights into electronic and magnetic properties of MXenes: From a fundamental perspective26Enhanced electronic and thermoelectric properties of Zr 2 CO 2 /GaS van der Waals heterostructure: A First-principles study8Recent advances in 2D metal carbides and nitrides (MXenes): synthesis and biological application35Current progresses in two-dimensional MXene-based framework: prospects from superficial synthesis to energy conversion and storage applications572D nanomaterial aerogels integrated with phase change materials: a comprehensive review352D Nb2CTx MXene/MoS2 heterostructure construction for nonlinear optical absorption modulation42A review on accelerated development of skin-like MXene electrodes: from experimental to machine learning13Elucidation of the synergistic effects of 3d metal (M = Cu, Co, and Ni) dopants and terminations (T = –O– and –OH) of Ti 3 C 2 T x MXenes for urea adsorption ability via DFT calculations and experiments10Fabrication and Structural Design of MXene-Based Hydrogels5First-principles study for discovery of novel synthesizable 2D high-entropy transition metal carbides (MXenes)54Progress in Structural Tailoring and Properties of Ternary Layered Ceramics51Quantum anomalous valley Hall effect in ferromagnetic MXenes with asymmetric functionalization5Recent advances in MXenes: a future of nanotechnologies79Recent advances in MXenes: beyond Ti-only systems60Enabling the transition to ductile MAX phases and the exfoliation to MXenes via tuning the A element8Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale4Highly efficient, remarkable sensor activity and energy storage properties of MXenes and borophene nanomaterials47Beyond Ti-based MXenes: A review of emerging non-Ti based metal-MXene structure, properties, and applications202Machine learning assisted screening of MXenes pseudocapacitive materials36Two-dimensional transition metal MXene-based gas sensors: A review85Computational studies of MXenes13Predicting thermodynamic stability of magnesium alloys in machine learning33Status and Prospects of MXene‐Based Lithium–Oxygen Batteries: Theoretical Prediction and Experimental Modulation60Artificial Intelligence Guided Studies of van der Waals Magnets18

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  4. Single Site Cobalt Substitution in 2D Molybdenum Carbide (MXene) Enhances Catalytic Activity in the Hydrogen Evolution Reaction

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  5. Machine-Learning Analysis to Predict the Exciton Valley Polarization Landscape of 2D Semiconductors

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  6. Rational Design of Flexible Two-Dimensional MXenes with Multiple Functionalities

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  11. First-principles screening of novel ferroelectric MXene phases with a large piezoelectric response and unusual auxeticity

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  18. Multifunctional Pure MXene Fiber from Liquid Crystals of Only Water and MXene

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  40. Harnessing the unique properties of MXenes for advanced rechargeable batteries

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  49. Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling

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  50. Mechanism of surface and interface engineering under diverse dimensional combinations: the construction of efficient nanostructured MXene-based photocatalysts

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