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RESEARCH PAPER · ACS Catalysis · 2021

Machine Learning for Transition-Metal-Based Hydrogen Generation Electrocatalysts

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Machine Learning for Transition-Metal-Based Hydrogen Generation ElectrocatalystsOriginalAn electrodeposited nano-porous and neural network-like Ln@HOF film for SO 2 gas quantitative detection via fluorescent sensing and machine learning53Accelerating Optimizing the Design of Carbon‐based Electrocatalyst via Machine Learning21Oxygen atoms substituting sulfur atoms of MoS2 to activate the basal plane and induce the phase transition for boosting hydrogen evolution40Research progress of MXene-based catalysts for electrochemical water-splitting and metal-air batteries121Analysis and modeling of high-performance polymer electrolyte membrane electrolyzers by machine learning56Ligand Enhanced Activity of In Situ Formed Nanoparticles for Photocatalytic Hydrogen Evolution10Self-assembled FeP/MoP co-doped nanoporous carbon matrix for hydrogen evolution application5Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction35Machine learning for design principles for single atom catalysts towards electrochemical reactions116Wearable Eu@HOF luminescent fabric as a highly selective and sensitive optical synapse sensor for identification of six laboratory volatile compounds by neuromorphic computing35Theory‐Guided Machine Learning to Predict the Performance of Noble Metal Catalysts in the Water‐Gas Shift Reaction11Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation30Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction279Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery552Theoretical Study on the High HER/OER Electrocatalytic Activities of 2D GeSi, SnSi, and SnGe Monolayers and Further Improvement by Imposing Biaxial Strain or Doping Heteroatoms20Designing catalysts via evolutionary-based optimization techniques18Eu(III) Functionalized Crystalline Polyimide Hydrogel Film as a Multifunctional Platform for Consecutive Sensing of Spermine and Copper Ions38Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis83Optimal design and flow-field pattern selection of proton exchange membrane electrolyzers using artificial intelligence60How machine learning can accelerate electrocatalysis discovery and optimization125Introduction to Electrocatalysts8Design of ammonia oxidation electrocatalysts for efficient direct ammonia fuel cells88Revisited electrochemical gas evolution reactions from the perspective of gas bubbles68A machine learning approach for predicting the performance of oxygen carriers in chemical looping oxidative coupling of methane9Enhanced electron penetration triggering interfacial charge redistribution in N-doped graphene-wrapped NiGd nanoparticles for coupling methanol electroreforming to H 2 production19Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction46Ratio Fluorescent Detecting of Tryptophan and Its Metabolite 5‐Hydroxyindole‐3‐acetic Acid Relevant with Depression via Tb(III) Modified HOFs Hybrids: Further Designing Recyclable Molecular Logic Gate Connected by Back Propagation Neural Network50Advances in MXenes synthesis and MXenes derived electrocatalysts for oxygen electrode in metal-air batteries: A review21Europium chelate-anionic exchange functionalized covalent organic frameworks for the sensing of aristolochic acid a in humans and sulfamethoxazole/trimethoprim in surface water19Fine-structure sensitive deep learning framework for predicting catalytic properties with high precision9Accelerating the design and optimization of catalysts for the hydrogen evolution reaction in transition metal phosphides using machine learning18Dye sensitization of TiO2 relevant to photocatalytic hydrogen generation: Current research trends and prospects115Spinel‐Type Oxides for Acidic Oxygen Evolution Reaction: Mechanism, Modulation, and Perspective30Metal-based electrocatalysts with data-driven designed particle size for hydrogen evolution5Long‐Range SECCM Enables High‐Throughput Electrochemical Screening of High Entropy Alloy Electrocatalysts at Up‐To‐Industrial Current Densities30AI and ML for selecting viable electrocatalysts: progress and perspectives51Computational chemistry for water-splitting electrocatalysis239The formation of nickelalactone in CO2/C2H4 coupling reaction: A benchmark, dispersion correction, and energy decomposition analysis3Screening of transition metal dual-atom catalysts for hydrogen evolution reaction based on high-throughput calculation and searching surrogate prediction model using simple features20Nanodiamond: a promising metal‐free nanoscale material in photocatalysis and electrocatalysis32Machine-Learning-Assisted Descriptors Identification for Indoor Formaldehyde Oxidation Catalysts36Construction of Pt Single-Atom and Cluster/FeOOH Synergistic Active Sites for Efficient Electrocatalytic Hydrogen Evolution Reaction125Recent developments of single atom alloy catalysts for electrocatalytic hydrogenation reactions20Design and Synthesis of Electrocatalysts Base on Catalysis‐Unit Engineering32Machine‐Learning‐Assisted Discovery of Mechanosynthesized Lead‐Free Metal Halide Perovskites for the Oxidative Photocatalytic Cleavage of Alkenes22Identifying the key structural features of Ni-based catalysts for the CO2 methanation reaction28Terbium-doped cobalt-based metal–organic frameworks for electrocatalytic hydrogen production and polyethylene terephthalate plastic upcycling38Recent Advances in Ammonia Electrolysis for Sustainable Hydrogen Generation67Stable Europium(III) Metal–Organic Framework Fluorescence Probe for Intelligent Visualization Detection of Gossypol and Nitrofuran Antibiotics in Real Samples29Three birds with one stone: Electrocatalytic C–N coupling for carbon neutrality, nitrogen resource utilization, and urea synthesis26Recent advancements in two-dimensional transition metal dichalcogenide materials towards hydrogen-evolution electrocatalysis30Review of External Field Effects on Electrocatalysis: Machine Learning Guided Design32Recent Advances in the Large‐Scale Production of Photo/Electrocatalysts for Energy Conversion and beyond52Transition-metal atoms embedded MoTe2 single-atom catalyst for efficient electrocatalytic hydrogen evolution reaction13Machine learning-assisted design of transition metal-doped 2D WSn₂N₄ electrocatalysts for enhanced hydrogen evolution reaction11Bifunctional Oxygen Reduction/Evolution Reaction Activity of Transition Metal-Doped T-C3N2 Monolayer: A Density Functional Theory Study Assisted by Machine Learning14Study and prediction of photocurrent density with external validation using machine learning models8Machine learning-assisted the Ag/Ni(OH)2 heterostructure design for boosting electrocatalytic hydrogen evolution through charge redistribution7Unbiased dataset for methane dry reforming and catalyst design guidelines obtained by high-throughput experimentation and machine learning12Beyond activity: from machine learning screening to stability decoding on the study of self-supported metal phosphides in alkaline hydrogen evolution reaction4Controllable distribution of surface-modified MIL-53 with ruthenium nanoparticles on nickel foam and its high efficiency electrocatalytic hydrogen evolution1Data-guided design of double-atom catalysts for enhanced electrocatalytic performance7Machine learning and text mining approaches to design selective catalyst reduction synthesis routes5Machine Learning-Assisted Activation of Lattice Oxygen in Fe-Co3o4 Catalysts for Boosting Electrocatalytic Oxygen Evolution Reaction in Acidic Conditions0Atomic Adsorption Energies Prediction on Bimetallic Transition Metal Surfaces Using an Interpretable Machine Learning‐Accelerated Density Functional Theory Approach8Advanced theoretical modeling methodologies for electrocatalyst design in sustainable energy conversion28AI in single-atom catalysts: a review of design and applications28An insight into the application and progress of artificial intelligence in the hydrogen production industry: A review9Machine Learning Optimized FeCoMn‐Trimetallic MOF‐Decorated Nanofibers for Enhanced OER Catalysis14Deep machine learning-assisted MOF@COF fluorescence/colorimetric dual-mode intelligent ratiometric sensing platform for sensitive glutathione detection45A Data-Driven Algorithm for Dynamic Parameter Estimation of an Alkaline Electrolysis System Combining Online Reinforcement Learning and k-Means Clustering Analysis2Recent progress in the design and application of machine learning for the hydrogen evolution reaction in electrocatalysis and photocatalysis3A frontier for advancement in hydrogen generation from engineered MXenes: a mini review2A machine learning model with minimize feature parameters for multi-type hydrogen evolution catalyst prediction41Research progress of machine learning in the field of photocatalysis applications21Accelerating the screening of catalysts for hydrogen evolution reaction in graphene materials based on DFT calculations and machine learning5The application and research progress of d-band center theory in the field of water electrolysis49Design and Application of Electrocatalyst Based on Machine Learning33Machine Learning Assisted Materials Classification to Boost Catalyst Design for Electrochemical Oxidation5Optimized hydrogen production through machine learning: comparative analysis of electrolyzer technologies using hybrid renewable energy30Machine learning-driven alloy digital design for hydrogen storage: a review12Machine Learning Driven Synthesis of Cobalt Oxide Entrapped Heteroatom-Doped Graphitic Carbon Nitride for Enhanced Oxygen Evolution Reaction2Boosting Homogeneous Hydrogenation of CO2 via the Data‐Driven Approach2Structure Engineering of Transition-Metal-Based Catalysts toward Efficient Ethylene Glycol Oxidation: From Active Site Design to Techno-economic Analysis9Non-metal content optimization strategy based on density functional theory and machine learning: Enhancing the hydrogen evolution reaction performance of metal-doped catalysts5Synergizing Machine Learning with High‐Throughput DFT to Design Efficient Single‐Atom Catalysts for Hydrogen Evolution Reaction9Transition metal sulfide electrocatalysts for water Splitting: Bridging computational design and experimental advancements28Platinum-based electrocatalysts for efficient ammonia oxidation in low-temperature direct ammonia fuel cells: Insight into intrinsic mechanisms, activity regulation, and challenges24Prospects of AI in advancing green hydrogen production: From materials to applications9Opportunities and perspectives of artificial intelligence in electrocatalysts design for water electrolysis13Shining light on non-platinum-based electrocatalysts for efficient ammonia oxidation in low-temperature direct ammonia fuel cells: Fundamentals, progress, and perspectives4Enhanced Photocatalytic, Mechanical, and Optical Performance of Rare‐Earth–Doped Mg₂Si: First‐Principles Calculations and Machine Learning1Advances in Catalysts and Materials for Hydrogen Production0Electrochemical Ammonia Oxidation Reaction on Nickel‐Based Non‐Noble Metal Electrocatalysts: From Mechanistic Understanding to Practical Applications33Frontiers in electrocatalytic water splitting: Mechanistic pathways, catalytic engineering, and kinetic challenges33Towards green energy: Progress in metal-organic framework and their derived catalysts for hydrogen production through water-splitting via the hydrogen evolution reaction11Machine learning decoding of electronic thresholds in prediction of oriented generation of solar-induced oxidative reactive species and antibiotics degradation6Upcycling Plastic Waste: Ce-Doped Co-Based Metal–Organic Framework Synthesis Using Discarded Polyethylene Terephthalate and Electrooxidation of Polyethylene Terephthalate Hydrolysate Coupled with Hydrogen Production3Effect of gas mass transfer on hydrogen production at ampere-level current densities2Tuning the O p band center in Co3O4 catalysts by Fe doping for Switching lattice Oxygen-Mediated mechanism in Acidic oxygen evolution reaction10Machine learning-guided investigation of substitutional doping effects on the hydrogen evolution activity of two-dimensional heterojunctions of WS2/MS2 (M = Mo, Cr)7Graph neural networks reshaping the paradigm of electrocatalyst design for green hydrogen production10From prediction to materials design: machine learning in electrocatalytic water splitting1Synergistic enhancement of hydrogen evolution on MoS 2 by sulfur vacancy and transition metal doping: a DFT and machine learning study5Toward accelerated electrocatalyst design: synergistic integration of DFT, machine learning, and microkinetic modeling0XPEAK: an XRD-driven machine learning platform for predicting the catalyst-enhanced dehydrogenation peak temperature of MgH 28Optimizing Molecular Descriptors for Reliable Adsorption Energy Prediction on Transition Metal Nanoclusters0Performance and exergy analysis of a NaBH4/Al coupled hydrolysis hydrogen production solid oxide fuel cell hybrid turbofan system with integrated water circulation9AI-driven optimization of photocatalytic hydrogen production: Integrating techno-economic analysis and regional environmental constraints6Tailoring the Metal‐Organic Framework (MOF) Structures With Metal and Ligand Manipulating to Enhance Electrocatalytic Activity for Hydrogen Evolution Reaction4Machine Learning in Electrocatalysis0Discerning the underlying trends in electrocatalytic hydrogen evolution activity of MOF/MOF-derived materials using data-driven approach4Design, characterization, and dynamic behavior of atomically dispersed Pt catalysts for water splitting and oxygen reduction: From experimental insights to machine-learning-assisted analysis3Recent Advances in Nano‐Microstructured Catalysts for Electrochemical Seawater Electrocatalysis9Artificial intelligence shaping the future of hydrogen technologies6Recent Development in Boride‐Based Electrodes and Their Water‐Splitting Potential by Electrocatalysts0Experimental and Machine Learning-Assisted Discovery of 2D Materials for Hydrogen Evolution: From Fundamentals to Industrial Applications1Non‐Noble Metal Nanocatalysts for Hydrogen Evolution1Reaction: Electrochemistry needs agentic AI that explains as well as optimizes0Coordination Engineering of Dual-Atom Catalysts for Overall Water Splitting: Mechanistic Insights from Constant-Potential First-Principles and Machine Learning0Ortho-para hydrogen conversion by highly scalable metal-organic frameworks0

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