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RESEARCH PAPER · Advanced Materials · 2023

Exploring Optimal Water Splitting Bifunctional Alloy Catalyst by Pareto Active Learning

Minki Kim, Yesol Kim, Yesol Kim, Min Young Ha, Euichul Shin, Seung Jae Kwak, Minhee Park, Il‐Doo Kim, Woo‐Bin Jung, Won Bo Lee, YongJoo Kim, YongJoo Kim, Hee‐Tae Jung

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Exploring Optimal Water Splitting Bifunctional Alloy Catalyst by Pareto Active LearningOriginalD‐Band Center Optimization of Edge‐Rich Ultrathin RuZn Nanosheets With Moiré Superlattices for pH‐Universal Hydrogen Evolution Reaction12The role of manganese-based catalyst in electrocatalytic water splitting: Recent research and progress33Recent Progress on Semiconductor Heterogeneous Photocatalysts in Clean Energy Production and Environmental Remediation248Laser Synthesis of PtMo Single‐Atom Alloy Electrode for Ultralow Voltage Hydrogen Generation80Designing Efficient Single-Atom Alloy Catalysts for Selective C═O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study21In Situ Construction of Built‐In Opposite Electric Field Balanced Surface Adsorption for Hydrogen Evolution Reaction8A parallel array structured cobalt sulfide/nitrogen doped carbon nanocage/carbon fiber composite based on microfluidic spinning technology: a novel design to boost overall water splitting14Accelerating materials discovery for electrocatalytic water oxidation via center-environment deep learning in spinel oxides29Accelerating materials research with a comprehensive data management tool: a case study on an electrochemical laboratory13Automation and machine learning augmented by large language models in a catalysis study107Bi-Functional Catalytic Activity of Ni-Ws2 Coated Stainless Steel Mesh for Effective Her & Oer0Electron transfer at the heterojunction interface of CoP/MoS 2 for efficient electrocatalytic hydrogen evolution reaction23High-entropy alloy nanocages with highly ordered {100} facets and ultrathin features for water splitting in an acidic medium15Machine learning-aided understanding of the structure–activity relationship: a case study of MoS 2 supported metal–nonmetal pairs for the hydrogen evolution reaction7Research progress on direct borohydride fuel cells20Self-assembly prediction of architecture-controlled bottlebrush copolymers in solution using graph convolutional networks5Unlocking the potential: machine learning applications in electrocatalyst design for electrochemical hydrogen energy transformation239Expanding the Horizons of Machine Learning in Nanomaterials to Chiral Nanostructures74Retrievable Hierarchically Porous Ferroelectric Ceramics for “Greening” the Piezo‐Catalysis Process40Quenching induces the co-introduction of O vacancies and N dopants in Co-RuO2 to promote ampere-level current density hydrogen production5In Situ Electrodeposition of Ultralow Pt into NiFe-Metal-Organic Framework/Nickel Foam Nanosheet Arrays as a Bifunctional Catalyst for Overall Water Splitting37Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization145Enhanced oxygen evolution reaction using carbon-encapsulated Co-Fe-Al Alloy8Multifunctional high-entropy materials231A study of the role of data and model uncertainty in active learning7Present and Future of Emerging Catalysts in Gas Sensors for Breath Analysis50High‐Throughput Screening of Co‐Fe‐Ni Electrocatalysts for High‐Current‐Density Water Electrolysis4Metal-free nitrogen-doped carbon-based electrocatalysts for oxygen reduction reaction in microbial fuel cells: Advances, challenges, and future directions45N-Doped Carbon-Incorporated Cobalt–Iron Mixed-Metal Phosphide Nanoboxes as Efficient Bifunctional Catalysts for Overall Water Splitting8Regulation of the activity interface in Ni–Co–Mn ternary aerogel catalysts for efficient water splitting1Confined Flash Pt1/WCx inside Carbon Nanotubes for Efficient and Durable Electrocatalysis28“Similar stacking”‐inspired compressive strain of heterogeneous phosphide for efficient hydrogen evolution7Asymmetric interfacial engineering regulated charge distribution on Ru/Ni-N-C sites for efficient hydrogen evolution reaction in alkaline and seawater electrolytes9Accelerated Discovery of Solvation Structure Engineering for Stable Aqueous Rechargeable Zinc Batteries via Physics‐Guided Bayesian Active Learning5Unlocking prediction and optimal design of CO2 methanation catalysts via active learning-enhanced interpretable ensemble learning31Active Learning‐Driven Discovery of Sub‐2 Nm High‐Entropy Nanocatalysts for Alkaline Water Splitting28Leveraging data mining, active learning, and domain adaptation for efficient discovery of advanced oxygen evolution electrocatalysts47Discovery of multi-metal-layered double hydroxides for decontamination of iodate by machine learning-assisted experiments7Flash Thermal Shock Synthesis of Heterostructured Transition Metal Dichalcogenides and Carbides in Milliseconds15From prediction to synthesis: DFT-active learning-guided design of multimetallic catalysts for hydrogen evolution12High‐Entropy Materials for Water Splitting: An Atomic Nanoengineering Approach to Sustainable Hydrogen Production4915 Years of Progress on Transition Metal-Based Electrocatalysts for Microbial Electrochemical Hydrogen Production: From Nanoscale Design to Macroscale Application24Machine Learning-Assisted Multiobjective Optimization of the Catalyst Layer in a Proton Exchange Membrane Water Electrolyzer4AI-driven design of multiprincipal element alloys for optimal water splitting11Transforming Catalysis with Machine Learning: Emerging Tools and Next-Gen Strategies5Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H 2 O 2 Production via Data Science19Prospects of AI in advancing green hydrogen production: From materials to applications9Synthesis of Sulfur‐Doped PtRuNi Alloy Catalyst for Efficient Hydrogen Evolution Reaction6Recent key engineering strategies of 2D materials in AEM water splitting applications12Active Learning‐Guided Accelerated Discovery of Ultra‐Efficient High‐Entropy Thermoelectrics5A unified active learning framework for photosensitizer design4Interfacial and electronic engineering of Pd@NiFe-MOF heterojunctions for efficient bifunctional water splitting7Design Principles for Non-Iridium-Based Oxygen Evolution Catalysts in Proton Exchange Membrane Water Electrolyzers13A Conceptual Framework for Uncertainty-Aware Active Learning in Compositional Design Spaces with Multiple Objectives0Uncertainty estimation affects predictor selection and its calibration improves materials optimization0Discovery of High-Performance Ni 0.62 Fe 0.23 Ce 0.15 O Electrocatalyst for Oxygen Evolution Reaction via Active Machine Learning8Adaptive Experiment Planning for Inverse Design and Understanding: Synergistic Interactions as Key to Optimized Multi-Promoter Formulations1Synergistic Optimization of NiFe‐LDH‐Based Composite Electrocatalysts Through Ce Doping and RuO 2 Modification for Efficient Overall Water Splitting1Fabrication of superhydrophilic cotton-like Co2P/NiFeS heterojunction electrocatalyst via interfacial electrodeposition for efficient overall water splitting2Intense Pulsed Light-Driven Flash Thermal-Shock Synthesis: A Frontier Strategy for Ultrafast Nanomaterial Design0Unveiling bootstrap uncertainty bias: understanding bagging efficiency over Gaussian processes in materials active learning0From Data to Discovery: Crafting Data‐Driven Frameworks for Advancing OER Electrocatalysts0Carbon‐Encapsulated CoNi Alloy Nanocrystal Derived From a Series of Ni‐Doped [Co(1‐MI) 6 ]·[B 5 O 6 (OH) 4 ] 2 ·DMF 2 for Ultralong‐Life Zinc–Air Batteries0Interfacial segregation-driven machine learning: discovery of synergistic strength-ductility-high resistivity in titanium alloys0

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  1. D‐Band Center Optimization of Edge‐Rich Ultrathin RuZn Nanosheets With Moiré Superlattices for pH‐Universal Hydrogen Evolution Reaction

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  2. The role of manganese-based catalyst in electrocatalytic water splitting: Recent research and progress

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  3. Recent Progress on Semiconductor Heterogeneous Photocatalysts in Clean Energy Production and Environmental Remediation

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  4. Laser Synthesis of PtMo Single‐Atom Alloy Electrode for Ultralow Voltage Hydrogen Generation

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  5. Designing Efficient Single-Atom Alloy Catalysts for Selective C═O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study

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  6. In Situ Construction of Built‐In Opposite Electric Field Balanced Surface Adsorption for Hydrogen Evolution Reaction

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  7. A parallel array structured cobalt sulfide/nitrogen doped carbon nanocage/carbon fiber composite based on microfluidic spinning technology: a novel design to boost overall water splitting

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  8. Accelerating materials discovery for electrocatalytic water oxidation via center-environment deep learning in spinel oxides

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  9. Accelerating materials research with a comprehensive data management tool: a case study on an electrochemical laboratory

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  11. Bi-Functional Catalytic Activity of Ni-Ws2 Coated Stainless Steel Mesh for Effective Her & Oer

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  13. High-entropy alloy nanocages with highly ordered {100} facets and ultrathin features for water splitting in an acidic medium

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  14. Machine learning-aided understanding of the structure–activity relationship: a case study of MoS 2 supported metal–nonmetal pairs for the hydrogen evolution reaction

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  15. Research progress on direct borohydride fuel cells

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  17. Unlocking the potential: machine learning applications in electrocatalyst design for electrochemical hydrogen energy transformation

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  21. In Situ Electrodeposition of Ultralow Pt into NiFe-Metal-Organic Framework/Nickel Foam Nanosheet Arrays as a Bifunctional Catalyst for Overall Water Splitting

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  23. Enhanced oxygen evolution reaction using carbon-encapsulated Co-Fe-Al Alloy

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