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RESEARCH PAPER · Chemical Reviews · 2022

Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery

Haoxin Mai, Tu C. Le, Dehong Chen, David Alan Winkler, Rachel A. Caruso

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Machine Learning for Electrocatalyst and Photocatalyst Design and DiscoveryOriginalMachine Learning in the Development of Adsorbents for Clean Energy Application and Greenhouse Gas Capture46Porous Nanoarchitectures of Nonprecious Metal Borides: From Controlled Synthesis to Heterogeneous Catalyst Applications107S-scheme In2S3/Zn3In2S6 microsphere for efficient photocatalytic H2 evolution with simultaneous photodegradation of bisphenol A64How machine learning can accelerate electrocatalysis discovery and optimization125Accurate and efficient machine learning models for predicting hydrogen evolution reaction catalysts based on structural and electronic feature engineering in alloys43Data-driven design of electrocatalysts: principle, progress, and perspective46Halide perovskite quantum dots for photocatalytic CO 2 reduction85Machine learning integrated photocatalysis: progress and challenges94Machine learning-assisted optimization of multi-metal hydroxide electrocatalysts for overall water splitting34Parsing the basic principles to build efficient heterostructures toward electrocatalysis52The Challenges of Integrating the Principles of Green Chemistry and Green Engineering to Heterogeneous Photocatalysis to Treat Water and Produce Green H229Plasmonic semiconductors for advanced artificial photosynthesis32In Silico High-Throughput Design and Prediction of Structural and Electronic Properties of Low-Dimensional Metal–Organic Frameworks32Reshaping the material research paradigm of electrochemical energy storage and conversion by machine learning342D carbon nitrides: Regulating non-metal boron-doped C3N5 for elucidating the mechanism of wide pH range photocatalytic hydrogen evolution reaction75Recent Advances in Water-Splitting Electrocatalysts Based on Electrodeposition51Review of Carbon Support Coordination Environments for Single Metal Atom Electrocatalysts (SACS)373Machine learning approach to map the thermal conductivity of over 2,000 neoteric solvents for green energy storage applications68Interpretable Catalysis Models Using Machine Learning with Spectroscopic Descriptors71Methods, progresses, and opportunities of materials informatics72AI for Nanomaterials Development in Clean Energy and Carbon Capture, Utilization and Storage (CCUS)122Photocatalytic methane conversion to high-value chemicals37Construction of Core–shell Sb2s3@Cds Nanorod with Enhanced Heterointerface Interaction for Chromium‐Containing Wastewater Treatment31Machine Learning-Guided Development of Trialkylphosphine Ni (I) Dimers and Applications in Site-Selective Catalysis43Recent Progress on Semiconductor Heterogeneous Photocatalysts in Clean Energy Production and Environmental Remediation248Machine Learning Across Metal and Carbon Support for the Screening of Efficient Atomic Catalysts Toward CO 2 Reduction45A novel tetragonal T-C2N supported transition metal atoms as superior bifunctional catalysts for OER/ORR: From coordination environment to rational design28Bifunctional Multiferroic GdCrO3 Nanoassemblies for Sustainable H2 Production Using Electro- and Photocatalysis70Review of Emerging Atomically Precise Composite Site‐Based Electrocatalysts31Meta-analysis of CO2 conversion, energy efficiency, and other performance data of plasma-catalysis reactors with the open access PIONEER database42Photocatalytic CO2 reduction834Nanoengineering Metal–Organic Frameworks and Derivatives for Electrosynthesis of Ammonia48Recent advances and applications of machine learning in electrocatalysis36Ternary CdS@MoS2–Co3O4 Multiheterojunction Photocatalyst for Boosting Photocatalytic H2 Evolution42Recent advances in structural modification on graphitic carbon nitride (g-C 3N 4)-based photocatalysts for high-efficiency photocatalytic H 2O 2production73Machine learning enabled customization of performance-oriented hydrogen storage materials for fuel cell systems72LnVO4 (Ln=La, Ce, Pr, Nd, etc.)-based photocatalysts: Synthesis, design, and applications30Isotype heterojunction: tuning the heptazine/triazine phase of crystalline nitrogen-rich C 3 N 5 towards multifunctional photocatalytic applications46Automated Construction of a Photocatalysis Dataset for Water-Splitting Applications29Electrochemical Valorization of Glycerol via Electrocatalytic Reduction into Biofuels: A Review30Spinel‐Type Oxides for Acidic Oxygen Evolution Reaction: Mechanism, Modulation, and Perspective30MatGPT: A Vane of Materials Informatics from Past, Present, to Future74Machine Learning-Assisted Low-Dimensional Electrocatalysts Design for Hydrogen Evolution Reaction207Active Site Engineering in Reticular Covalent Organic Frameworks for Photocatalytic CO 2 Reduction94Particulate metal chalcogenides for photocatalytic Z-scheme overall water splitting89Rational Atom Substitution to Obtain Efficient, Lead‐Free Photocatalytic Perovskites Assisted by Machine Learning and DFT Calculations37Machine learning analysis to interpret the effect of the photocatalytic reaction rate constant (k) of semiconductor-based photocatalysts on dye removal75A Review of Transition Metal Boride, Carbide, Pnictide, and Chalcogenide Water Oxidation Electrocatalysts295Manipulation of interfacial charge dynamics for metal–organic frameworks toward advanced photocatalytic applications34Exploring the Roles of Single Atom in Hydrogen Peroxide Photosynthesis84Heterojunction Engineering of Multinary Metal Sulfide‐Based Photocatalysts for Efficient Photocatalytic Hydrogen Evolution251Modulating the microenvironment of catalytic interface with functional groups for efficient photocatalytic degradation of persistent organic pollutants45Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media: A Review from Fundamentals to Applications86Zeolitic imidazolate framework-67 and its derivatives for photocatalytic applications116Advances in photoinduced radical–polar crossover cyclization (RPCC) of bifunctional alkenes81From sunlight to valuable molecules: A journey through photocatalytic and photoelectrochemical glycerol oxidation towards valuable chemical products43Advances in the structural engineering of layered bismuth-based semiconductors for visible light-driven photocatalytic water splitting34Advancing electrocatalytic reactions through mapping key intermediates to active sites via descriptors103AI and ML for selecting viable electrocatalysts: progress and perspectives51Applications of bismuth-based nanoparticles for the removal of pollutants in wastewater: a review36Automation and machine learning augmented by large language models in a catalysis study107Breaking the scaling relations of effective CO 2 electrochemical reduction in diatomic catalysts by adjusting the flow direction of intermediate structures42Computational chemistry for water-splitting electrocatalysis239Design and screening of a NORR electrocatalyst with co-coordinating active centers of the support and coordination atoms: a machine learning descriptor for quantifying eigen properties30Leveraging machine learning in porous media89Machine learning models accelerate deep eutectic solvent discovery for the recycling of lithium-ion battery cathodes103Metal–organic framework-derived single-atom catalysts for electrocatalytic energy conversion applications40Photocatalytic degradation of drugs and dyes using a maching learning approach73Photocatalyzed Enantioselective Functionalization of C(sp 3 )–H Bonds97Data-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting47Unlocking the potential of ZIF-based electrocatalysts for electrochemical reduction of CO2: Recent advances, current trends, and machine learnings33Materials consideration for the design, fabrication and operation of microscale robots123Machine learning-assisted screening of metal-organic frameworks (MOFs) for the removal of heavy metals in aqueous solution55Collective Effect in a Multicomponent Ensemble Combining Single Atoms and Nanoparticles for Efficient and Durable Oxygen Reduction94Solar‐Driven Hydrogen Evolution from Value‐Added Waste Treatment29Interfacial Charge Transfer Regulates Photoredox Catalysis56Progress in copper-based supported heterogeneous electro-Fenton catalysts63Rational Design of Organic Electrocatalysts for Hydrogen and Oxygen Electrocatalytic Applications61Leave No Photon Behind: Artificial Intelligence in Multiscale Physics of Photocatalyst and Photoreactor Design33Machine intelligence-accelerated discovery of all-natural plastic substitutes113Charge Trapping in Semiconductor Photocatalysts: A Time- and Space-Domain Perspective100Photocatalytic decomposition of metronidazole by zinc hexaferrite coated with bismuth oxyiodide magnetic nanocomposite: Advanced modelling and optimization with artificial neural network57Machine learning for CO 2 capture and conversion: A review60Engineering 2D Photocatalysts for Solar Hydrogen Peroxide Production215Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics29Synergistic redox reactions toward co‐production of H2O2 and value‐added chemicals: Dual‐functional photocatalysis to achieving sustainability35Machine learning for predicting catalytic ammonia decomposition: An approach for catalyst design and performance prediction32From Single Metals to High‐Entropy Alloys: How Machine Learning Accelerates the Development of Metal Electrocatalysts69Machine learning-assisted prediction and optimization of solid oxide electrolysis cell for green hydrogen production58Material Engineering Strategies for Efficient Hydrogen Evolution Reaction Catalysts93Artificial Intelligence in Point-of-Care Biosensing: Challenges and Opportunities157General applications of density functional theory in photocatalysis65Machine intelligence accelerated design of conductive MXene aerogels with programmable properties72Coordination structure engineering of Cu-based electrocatalysts for electrocatalytic water splitting59A bibliographic analysis of optimization of hydrogen production via electrochemical method using machine learning29Machine Learning‐Assisted Research and Development of Chemiresistive Gas Sensors32Applications of doped-MXene-based materials for electrochemical energy storage71Metal–Organic Frameworks Derived Carbon‐Supported Metal Electrocatalysts for Energy‐Related Reduction Reactions93Nanoarchitectonics of bamboo-based heterojunction photocatalyst for effective removal of organic pollutants29From bulk effective mass to 2D carrier mobility accurate prediction via adversarial transfer learning65Human inventions and its environmental challenges, especially artificial intelligence: New challenges require new thinking44Vanadium Redox Flow Battery: Review and Perspective of 3D Electrodes151Optimization of g-C3N4 synthesis parameters based on machine learning to predict the efficiency of photocatalytic hydrogen production40Navigating challenges and opportunities of machine learning in hydrogen catalysis and production processes: Beyond algorithm development51Rational Design of Earth‐Abundant Catalysts toward Sustainability83Electronic Structure Regulated Carbon‐Based Single‐Atom Catalysts for Highly Efficient and Stable Electrocatalysis29Review of External Field Effects on Electrocatalysis: Machine Learning Guided Design32Leveraging Machine Learning Potentials for In-Situ Searching of Active sites in Heterogeneous Catalysis48Machine learning approaches for monitoring environmental metal pollutants: Recent advances in source apportionment, detection, quantification, and risk assessment44Task decomposition strategy based on machine learning for boosting performance and identifying mechanisms in heterogeneous activation of peracetic acid process33Machine Learning‐Aided Discovery of Low‐Pt High Entropy Intermetallic Compounds for Electrochemical Oxygen Reduction Reaction47Machine learning-enhanced photocatalysis for environmental sustainability: Integration and applications53Data Generation for Machine Learning Interatomic Potentials and Beyond176Nanoconfined catalytic macrostructures for advanced water remediation: From basic understanding to future application strategies68Machine Learning in Solid‐State Hydrogen Storage Materials: Challenges and Perspectives92Transformative strategies in photocatalyst design: merging computational methods and deep learning39A review of machine learning methods for imbalanced data challenges in chemistry70Advancements and prospects of near-infrared-light driven CO 2 reduction reaction70Asymmetric heterogeneous catalysis using crystalline porous materials62EGFR AP : a predictive machine learning model for assessing small molecule activity against the epidermal growth factor receptor34Machine learning-assisted optimization design for enhanced oxygen evolution reaction based on vanadium-doped nickel–cobalt layered double hydroxides34Navigating the evolution of two-dimensional carbon nitride research: integrating machine learning into conventional approaches29Recent advances in MOF composites for photocatalysis125Machine Learning Approaches in Polymer Science: Progress and Fundamental for a New Paradigm86MXenes and its composite structures: synthesis, properties, applications, 3D/4D printing, and artificial intelligence; machine learning integration78Artificial intelligence interventions in 2D MXenes-based photocatalytic applications38Advancing photocatalytic strategies for microplastic degradation in aquatic systems: Insights into key challenges and future pathways55Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis48Facing the “Cutting Edge:” Edge Site Engineering on 2D Materials for Electrocatalysis and Photocatalysis110Recent developments in the use of machine learning in catalysis: A broad perspective with applications in kinetics69Recent avenues in the photocatalytic splitting of water for eco-friendly hydrogen production32Emergence of perovskites oxides as advanced Photocatalysts for energy and environmental remediation applications36Machine Learning-Assisted Catalysts for Advanced Oxidation Processes: Progress, Challenges, and Prospects35Nitrogen-doped 2D MXene-based catalysts: Synthesis, properties and applications for electrochemical hydrogen production39Harnessing machine learning for high-entropy alloy catalysis: a focus on adsorption energy prediction79A machine learning model with minimize feature parameters for multi-type hydrogen evolution catalyst prediction41Artificial intelligence for catalyst design and synthesis93Design and Application of Electrocatalyst Based on Machine Learning33Halide Perovskite Photocatalysts for Clean Fuel Production and Organic Synthesis: Opportunities and Challenges70Machine learning-enabled optoelectronic material discovery: a comprehensive review31Machine-Learning-Guided Design of Nanostructured Metal Oxide Photoanodes for Photoelectrochemical Water Splitting: From Material Discovery to Performance Optimization37Bifunctional electrocatalysts for Zn–air batteries: A comprehensive review of design optimization and in-situ characterization34Properties, applications, and challenges of copper- and zinc-based multinary metal sulfide photocatalysts for photocatalytic hydrogen evolution34Applications of machine learning in heavy metal adsorption modeling: A review42Artificial intelligence in materials science and engineering: Current landscape, key challenges, and future trajectories33Metal sulfide-based electrocatalysts for water splitting: From rational design to advanced applications29Progressive Learning‐Guided Discovery of Single‐Atom Metal Oxide Catalysts for Acidic Oxygen Evolution Reaction37Artificial Intelligence Guided Single Atom Catalysts: From Precise Design to Industrial‐Grade Preparation29Toward Next-Generation Semiartificial Photosynthesis: Multidisciplinary Engineering of Biohybrid Systems60Design Concept of Metal Sulfide Photocatalyst for Efficient Photocatalytic Hydrogen Evolution31

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