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RESEARCH PAPER · Journal of the American Chemical Society · 2024

Machine Learning Accelerated Discovery of Entropy-Stabilized Oxide Catalysts for Catalytic Oxidation

Xiaolan Duan, Yang Li, Jiahua Zhao, Mengyuan Zhang, Xiaopeng Wang, Li Zhang, Xiaoxuan Ma, Ying Qu, Pengfei Zhang

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Machine Learning Accelerated Discovery of Entropy-Stabilized Oxide Catalysts for Catalytic OxidationOriginalHigh-Entropy metal oxide with enhanced catalytic performance and magnetic recovery for Ultra-Deep desulfurization of fuel oils5Carbon-based materials for more reliable solid-state Li batteries4Reactivity descriptors for sulfur redox kinetics in lithium–sulfur batteries: from mechanistic insights to machine learning driven catalyst design74Polymer gels for aqueous metal batteries22Machine Learning-Assisted Catalysts for Advanced Oxidation Processes: Progress, Challenges, and Prospects35Anchoring of Cu nanoparticles on the surface of magnetic separable high-entropy oxides for ultrafast catalytic degradation of sulfadiazine2Thermodynamically‐Driven Phase Engineering and Reconstruction Deduction of Medium‐Entropy Prussian Blue Analogue Nanocrystals31Machine learning-driven insights into the microstructure and properties of high-entropy alloys14Application of an Explainable Machine Learning to CO2 Methanation for Optimal Design Nickel-Based Catalysts12Enhanced Photothermal Catalytic Conversion of CO 2 into CO Using Uniformly Dispersed Pt on Mesoporous TiO 25Machine Learning Approaches for Tackling Atomic-Scale Surface-Driven Complexities in Heterogeneous Catalysis0Machine learning decoding of electronic thresholds in prediction of oriented generation of solar-induced oxidative reactive species and antibiotics degradation6Standard molar entropy estimation of binary composite oxides: A novel hybrid approach based on deep learning and hyperparameters optimization5Recent advances of multicomponent VOCs catalytic oxidation: Insights into mechanism, mixing effect, and catalyst design13Iterative Machine Learning-Guided Discovery of Transition Metal Compounds as Catalysts for Li–CO 2 and Li–Air Batteries6Screening copper-based single-atom alloy catalysts for electrochemical nitrogen reduction2Electrospinning technology combined with MOFs: Bridging the development of high-performance zinc-air batteries7Advances in catalytic purification and resource utilization for VOCs pollution control0High-entropy oxides for catalytic applications: From synthesis to active-site modulation and computational insights9Catalyst design and machine learning for thermocatalytic CO2 methanation: A review11Triple‐Atom and High‐Entropy Catalysts: Advanced Architectures for Efficient Thermally Driven Organic Transformations5Boosting Screening of Nonequiatomic High-Entropy Electrocatalysts by Inverse Design via Active Graph Learning8Research advances and mechanisms of rare earth-based electrocatalysts for water electrolysis22Breaking the boundaries of Li–S batteries with high-entropy engineered multifunctional materials16Energy catalysis through high-entropy materials by experiment, computation, and artificial intelligence7Expanding the frontiers of oxidation catalysis with high-entropy material catalysts3Nanostructured high-entropy oxides for catalysis: linking entropy to function21pH-Dependent electrolyte manipulation in nitrate electroreduction to ammonia1Thermodynamics-Guided Machine Learning Framework with a Multiobjective Optimizer for Catalyst Discovery4Artificial Intelligence Empowered New Materials: Discovery, Synthesis, Prediction to Validation15Performance Prediction of DMF Chemical Wastewater Electrocatalytic Oxidation Technology Treatment Based on Optimized RUSBoost Integrated Model1Discovery of High-Performance Ni 0.62 Fe 0.23 Ce 0.15 O Electrocatalyst for Oxygen Evolution Reaction via Active Machine Learning8Advances in high-entropy oxides for reversible protonic ceramic cells applications7Bayesian Optimization and Kinetic Modeling for Continuous-Flow Synthesis of 4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane Directed by Computational Fluid Dynamics2Active learning in latent spaces enables rapid inverse design of ferroelectric ceramics for energy storage2Design of catalysts for electrochemical nitric oxide reduction to ammonia based on stacked ensemble learning0Dynamic polarization field engineering in ferroelectric materials for water splitting: Mechanisms, characterization, and machine learning-aided design1Interpretable machine learning for green design of iron-based catalysts for efficient antibiotic degradation0Self-regenerating catalysts for sustainable industrial applications4Constructing a robust sulfur dioxide-resistant Pd@SiO2 catalyst with a core-shell structure for the efficient removal of methane by zirconia modification1Accelerating Multi-Elemental Catalyst Discovery with Interpretable Machine Learning and Automated Experimentation0High-Entropy NiCoZnVCrOx Oxides Serve as Oxygen Carriers for NO Reduction0Rational Design of Single-Phase High-Entropy Oxides via Large Language Model Data Mining and Explainable Machine Learning1Precision orientation of hydrogen evolution performance of iron-based electrocatalysts empowered by machine learning: From electronic structure regulation to rational construction0Toward a Paradigm Shift in Low‐Temperature SCR Catalyst Design: Defect Engineering and Data‐Driven Integration0Toward Practical Design of High‐Entropy Catalysts for Chlorine Evolution Reaction via Pareto‐Guided Multi‐Objective Bayesian Optimization Enabled by a Robotic AI‐Chemist0Toward Practical Design of High‐Entropy Catalysts for Chlorine Evolution Reaction via Pareto‐Guided Multi‐Objective Bayesian Optimization Enabled by a Robotic AI‐Chemist4High-entropy Mn-based spinel oxides with enhanced catalytic activity, sulfur resistance, and thermal stability for propane total oxidation3CO Oxidation Catalysis Decoded: An Electronic Structure Descriptor Perspective0Artificial Intelligence‐Assisted Design of High‐Entropy Oxide Catalysts0High-Entropy Oxides for Energy Storage and Electrocatalysis: Defect Chemistry, Entropy Stabilization, and Structure–Performance Design Rules0High-entropy oxides for catalysis: from entropy-stabilized lattices to multi-functional reaction platforms1From combinatorial explosion to targeted optimization: a hybrid strategy for high-entropy catalyst discovery1High-entropy oxides for oxygen reduction reaction: Linking the composition, defects, and electronic structure with catalytic activity0Balancing the Activity‐Adsorption Trade‐Off in Biomass Valorization via Electron‐Reconstructed High‐Entropy Oxides1An explainable generative machine learning framework for accelerating CO2 methanation catalyst discovery0

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