Leveraging Dual‐Atom Catalysts for Electrocatalysis Revitalization: Exploring the Structure‐Performance Correlation

In light of the profound shift toward renewable fuels, dual‐atom catalysts (DACs) are impressively prospected as auspicious catalysts for electrocatalysis revitalization, toward accomplishing environmental remediation and sustainable global energy security. Leveraging appealing attributes such as inspiring synergistic effect, additional adjacent adsorption sites, and ultrahigh atom utilization, DACs are endowed with unprecedented stability, activity, and selectivity in multifarious energy‐related applications. By virtue of addressing time and technological prominence to review this ground‐breaking atomic electrocatalyst, this review first encompasses a correlation elucidation between the substrate, dual‐atoms, and facile synthetic approaches with intriguing modification strategies. Furthermore, the state‐of‐the‐art characterization techniques specially employed for DACs are spotlighted, alongside rigorously unveiling the novel mechanistic insights’ milestone gained from both theoretical modeling and experimental research in multitudes of environmentally benign electrocatalytic applications, including O2 reduction, CO2 reduction, H2 evolution, O2 evolution, N2 reduction, and other fundamental reactions. As a final note, this review presents a brief conclusion highlighting current challenges and outlining prospects for this frontier. Importantly, this review deciphers the structure‐performance correlation while excavating the advancement gained in DACs, thus is anticipated to shed light for the catalysis community on bolstering an intense evolution of DACs while triggering sapient inspiration for more robust next‐generation catalysts.

• Publication year

  2024

• Venue

  Advanced Energy Materials

• Publication date

  2024-02-27

• Fields of study

  Not labeled

• Identifiers
  DOI 10.1002/aenm.202303281
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Prospective Life Cycle Assessment Bridging Biochemical, Thermochemical, and Electrochemical CO2 Reduction toward Sustainable Ethanol Synthesis

  2023cited by this paper
• g-C3N4 photocatalysts: Utilizing electron-hole pairs for boosted redox capability in water splitting

  2023cited by this paper
• MOF-related electrocatalysts for sulfur reduction/evolution reactions: composition modulation, structure design, and mechanism research

  2023cited by this paper
• Dual metal atom catalysts: advantages in electrocatalytic reactions

  2023cited by this paper
• 2D Metal-Organic Frameworks as Competent Electrocatalysts for Water Splitting.

  2023cited by this paper
• Dual atomic catalysts from COF‐derived carbon for CO 2 RR by suppressing HER through synergistic effects

  2023cited by this paper
• Dual-Atom Cu2/N-Doped Carbon Catalyst for Electroreduction of Co2 to C2h4

  2023cited by this paper
• Dual Atom Catalysts for Energy and Environmental Applications.

  2023cited by this paper
• Unveiling environmental impacts of methanol production via electrocatalysis against conventional and thermochemical routes by life cycle assessment

  2023cited by this paper
• The Screening of Homo‐ and Hetero‐Dual Atoms Anchored Graphdiyne for Boosting Electrochemical CO2 Reduction

  2023cited by this paper
• Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction.

  2023cited by this paper
• Synergistic integration of self-supported 1T/2H−WS_2 and nitrogen-doped rGO on carbon cloth for pH-universal electrocatalytic hydrogen evolution

  2023cited by this paper
• Self‐Supported Earth‐Abundant Carbon‐Based Substrates in Electrocatalysis Landscape: Unleashing the Potentials Toward Paving the Way for Water Splitting and Alcohol Oxidation

  2023cited by this paper
• 2D/2D heterojunction interface: Engineering of 1T/2H MoS2 coupled with Ti3C2T heterostructured electrocatalysts for pH-universal hydrogen evolution

  2023cited by this paper
• Shining Light on Carbon Aerogel Photocatalysts: Unlocking the Potentials in the Quest for Revolutionizing Solar‐to‐Chemical Conversion and Environmental Remediation

  2023cited by this paper
• Single-Atom Cr-N4 Sites with High Oxophilicity Interfaced with Pt Atomic Clusters for Practical Alkaline Hydrogen Evolution Catalysis.

  2023cited by this paper
• Theoretical Screening of CO2 Electroreduction over MOF-808-Supported Self-Adaptive Dual-Metal-Site Pairs.

  2023cited by this paper
• Dual-atom catalysts for oxygen electrocatalysis

  2022cited by this paper
• Long-Range Interaction on Diatomic Catalysts Boosting Electrocatalysis.

  2022cited by this paper
• High-Throughput Screening to Predict Highly Active Dual-Atom Catalysts for Electrocatalytic Reduction of Nitrate to Ammonia

  2022cited by this paper
• High-Entropy Prussian Blue Analogues and Their Oxide Family as Sulfur Hosts for Lithium-Sulfur Batteries.

  2022cited by this paper
• 2D/0D hierarchical heterostructures prepared via facet‐selective epitaxial growth of triangular Rh nanoplates on 2H‐Pd nanoparticles

  2022cited by this paper
• Revisit of Nitrogen Electro-Reduction on Borophene-Supported Atomic and Diatomic Transition Metals: Stability, Activity and Selectivity Improvements via Defect-Engineering.

  2022cited by this paper
• Origin of hetero-nuclear Au-Co dual atoms for efficient acidic oxygen reduction

  2022cited by this paper
• Nickel dual-atom catalysts for the selective electrocatalytic debromination of tribromoacetic acid as a green chemistry process

  2022cited by this paper
• Recent Advances of the Key Parameters of 3d block Transition Metal Single and Dual Atoms Catalysts: From Their Synthesis to Their Practical Applications

  2022cited by this paper
• Thermal migration towards constructing W-W dual-sites for boosted alkaline hydrogen evolution reaction

  2022cited by this paper
• Revealing the Oxygen Reduction/Evolution Reaction Activity Origin of Carbon-Nitride-Related Single-Atom Catalysts: Quantum Chemistry in Artificial Intelligence

  2022cited by this paper
• Double-atom catalysts for energy-related electrocatalysis applications: a theoretical perspective

  2022cited by this paper
• Modulating the Electronic Structure of FeCo Nanoparticles in N‐Doped Mesoporous Carbon for Efficient Oxygen Reduction Reaction

  2022cited by this paper
• Electronic Structure Engineering of Single‐Atom Ru Sites via Co–N4 Sites for Bifunctional pH‐Universal Water Splitting

  2022cited by this paper
• Dimensional heterojunction design: The rising star of 2D bismuth-based nanostructured photocatalysts for solar-to-chemical conversion

  2022cited by this paper
• High-throughput screening of dual-atom doped PC6 electrocatalysts for efficient CO2 electrochemical reduction to CH4 by breaking scaling relations

  2022cited by this paper
• Tuning the Activity and Selectivity of Nitrogen Reduction Reaction on Double-Atom Catalysts by B Doping: A Density Functional Theory Study

  2022cited by this paper
• Carbon dioxide electroreduction into formic acid and ethylene: a review

  2022cited by this paper
• Point‐to‐face contact heterojunctions: Interfacial design of 0D nanomaterials on 2D g‐C 3 N 4 towards photocatalytic energy applications

  2022cited by this paper
• NiFe Alloys@N-doped Graphene-Like Carbon Anchored on N-Doped Graphitized Carbon as a Highly Efficient Bifunctional Electrocatalyst for Oxygen and Hydrogen Evolution Reactions

  2022cited by this paper
• Atomically dispersed Fe-Cu dual-site catalysts synergistically boosting oxygen reduction for hydrogen fuel cells

  2022cited by this paper
• Coordinating single-atom catalysts on two-dimensional nanomaterials: A paradigm towards bolstered photocatalytic energy conversion

  2022cited by this paper
• Breaking the Scaling Relationship Limit: From Single-Atom to Dual-Atom Catalysts

  2022cited by this paper
• Understanding the structure-performance relationship of active sites at atomic scale

  2022cited by this paper
• Dual‐metal single‐atomic catalyst: The challenge in synthesis, characterization, and mechanistic investigation for electrocatalysis

  2022cited by this paper
• Superiority of Dual‐Atom Catalysts in Electrocatalysis: One Step Further Than Single‐Atom Catalysts

  2022cited by this paper
• Solar‐powered chemistry: Engineering low‐dimensional carbon nitride‐based nanostructures for selective CO 2 conversion to C 1 C 2 products

  2022cited by this paper
• A Prospective Life Cycle Assessment of Electrochemical CO2 Reduction to Selective Formic Acid and Ethylene.

  2022cited by this paper
• Atomic‐Level Design of Active Site on Two‐Dimensional MoS2 toward Efficient Hydrogen Evolution: Experiment, Theory, and Artificial Intelligence Modelling

  2022cited by this paper
• Engineering multifunctional carbon black interface over Mn0.5Cd0.5S nanoparticles/CuS nanotubes heterojunction for boosting photocatalytic hydrogen generation activity

  2022cited by this paper
• Computational Exploration of Dual Atom Catalysts Loaded on Defective Graphene for Oxygen Reduction Reaction

  2022cited by this paper
• Synergistic Catalysis on Dual‐Atom Sites for High‐Performance Lithium–Sulfur Batteries

  2022cited by this paper
• Research progress in metal sulfides for photocatalysis: From activity to stability.

  2022cited by this paper
• Boosting Oxygen Reduction Reaction with Fe and Se Dual-atom Sites Supported by Nitrogen-Doped Porous Carbon

  2022cited by this paper
• Controlled synthesis of a Ni2 dual-atom catalyst for synergistic CO2 electroreduction

  2022cited by this paper
• Highly dispersed Pd-Cu bimetallic nanocatalyst based on γ-Al2O3 combined with electrocatalytic in-situ hydrogen production for nitrate hydroreduction

  2022cited by this paper
• Electrochemical Reduction of Carbon Dioxide: Recent Advances on Au-Based Nanocatalysts

  2022cited by this paper
• Electrocatalytic Reactions for Converting CO2 to Value‐Added Products

  2021cited by this paper
• Theoretical considerations on activity of the electrochemical CO2 reduction on metal single-atom catalysts with asymmetrical active sites

  2021cited by this paper
• Theoretical insights into the performance of single and double transition metal atoms doped on N-graphenes for N2 electroreduction

  2021cited by this paper
• Catalyze Materials Science with Machine Learning

  2021cited by this paper
• How can the Dual‐atom Catalyst FeCo–NC Surpass Single‐atom Catalysts Fe–NC/Co–NC in CO2RR? – CO Intermediate Assisted Promotion via a Synergistic Effect

  2021cited by this paper
• Theoretical screening of the transition metal heteronuclear dimer anchored graphdiyne for electrocatalytic nitrogen reduction

  2021cited by this paper
• Stepping Out of Transition Metals: Activating the Dual Atomic Catalyst through Main Group Elements

  2021cited by this paper
• Recent Developments of Microenvironment Engineering of Single‐Atom Catalysts for Oxygen Reduction toward Desired Activity and Selectivity

  2021cited by this paper
• Metal–Organic Frameworks for Electrocatalysis: Beyond Their Derivatives

  2021cited by this paper
• Single Semi‐Metallic Selenium Atoms on Ti3C2 MXene Nanosheets as Excellent Cathode for Lithium–Oxygen Batteries

  2021cited by this paper
• Tuning Charge Distribution of FeN4 via External N for Enhanced Oxygen Reduction Reaction

  2021cited by this paper
• Pt/Fe2O3 with Pt–Fe pair sites as a catalyst for oxygen reduction with ultralow Pt loading

  2021cited by this paper
• Bi-atom active sites embedded in a two-dimensional covalent organic framework for efficient nitrogen reduction reaction

  2021cited by this paper
• Dual-atom catalysts: controllable synthesis and electrocatalytic applications

  2021cited by this paper
• Orbital coupling of hetero-diatomic nickel-iron site for bifunctional electrocatalysis of CO2 reduction and oxygen evolution

  2021cited by this paper
• Atomically dispersed N-coordinated Fe-Fe dual-sites with enhanced enzyme-like activities

  2021cited by this paper
• Machine-learning-accelerated discovery of single-atom catalysts based on bidirectional activation mechanism

  2021cited by this paper
• Photocatalytic and electrocatalytic CO 2 conversion: from fundamental principles to design of catalysts

  2021cited by this paper
• Emerging Dual‐Atomic‐Site Catalysts for Efficient Energy Catalysis

  2021cited by this paper
• Boosting Selective Nitrogen Reduction via Geometric Coordination Engineering on Single‐Tungsten‐Atom Catalysts

  2021cited by this paper
• Construction of Pd-Zn dual sites to enhance the performance for ethanol electro-oxidation reaction

  2021cited by this paper
• Engineering Pt and Fe dual-metal single atoms anchored on nitrogen-doped carbon with high activity and durability towards oxygen reduction reaction for zinc-air battery

  2021cited by this paper
• Theoretical insights into bimetallic atoms supported on PC6 as highly efficient electrocatalysts for N2 electroreduction to NH3

  2021cited by this paper
• Ferrocene-based Metal-Organic Framework Nanosheets as Robust Oxygen Evolution Catalyst.

  2021cited by this paper
• Enhanced performance of atomically dispersed dual-site Fe-Mn electrocatalysts through cascade reaction mechanism

  2021cited by this paper
• Understanding of Neighboring Fe‐N4‐C and Co‐N4‐C Dual Active Centers for Oxygen Reduction Reaction

  2021cited by this paper
• An industrial perspective on catalysts for low-temperature CO2 electrolysis

  2021cited by this paper
• Synthesis Strategies, Catalytic Applications, and Performance Regulation of Single‐Atom Catalysts

  2021cited by this paper
• High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation.

  2021cited by this paper
• Revealing the importance of kinetics in N-coordinated dual-metal sites catalyzed oxygen reduction reaction

  2021cited by this paper
• Three-step treatment of real complex, variable high-COD rolling wastewater by rational adjustment of acidification, adsorption, and photocatalysis using big data analysis

  2021cited by this paper
• Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction.

  2021cited by this paper
• Isolated copper–tin atomic interfaces tuning electrocatalytic CO2 conversion

  2021cited by this paper
• Pd-Pt Tesseracts for the Oxygen Reduction Reaction.

  2021cited by this paper
• Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitrogen reduction reaction

  2021cited by this paper
• Optimizing Hydrogen Binding on Ru Sites with RuCo Alloy Nanosheets for Efficient Alkaline Hydrogen Evolution

  2021cited by this paper
• Ammonia as an effective hydrogen carrier and a clean fuel for solid oxide fuel cells

  2021cited by this paper
• Atomically Dispersed Heteronuclear Dual-Atom Catalysts: A New Rising Star in Atomic Catalysis.

  2021cited by this paper
• Dual-Atomic Cu Sites for Electrocatalytic CO Reduction to C2+ Products

  2021cited by this paper
• Pd, Cu and bimetallic PdCu NPs supported on CNTs and phosphine‐functionalized silica: one‐pot preparation, characterization and testing in the semi‐hydrogenation of alkynes

  2021cited by this paper
• Graphene-Based Dual-Metal Sites for Oxygen Reduction Reaction: A Theoretical Study

  2021cited by this paper
• Enhanced Fe 3d delocalization and moderate spin polarization in Fe Ni atomic pairs for bifunctional ORR and OER electrocatalysis

  2021cited by this paper
• Theoretical Inspection of M1/PMA Single-Atom Electrocatalyst: Ultra-High Performance for Water Splitting (HER/OER) and Oxygen Reduction Reactions (OER)

  2021cited by this paper
• Tunable CO/H2 ratios of electrochemical reduction of CO2 through the Zn-Ln dual atomic catalysts

  2021cited by this paper
• Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction

  2020cited by this paper
• Silver single-atom catalyst for efficient electrochemical CO2 reduction synthesized from thermal transformation and surface reconstruction.

  2020cited by this paper

• Rational design of C2N based atomically dispersed catalysts for energy conversion applications

  2026cites this paper
• Site-specific synergy of CuNi dual atoms on hydroxyl-rich MXene for selective CO2 photoreduction

  2026cites this paper
• Single-Atom Catalysts for Urea Electrooxidation: Rational Design, Synthesis Strategies, and Mechanistic Insights

  2026cites this paper
• Dynamic Charge Storage via Gallium Mediation: Tuning Lewis Acidity of Atomic Dispersed Fe Sites for Enhanced Fuel Cell Performance

  2026cites this paper
• Thermodynamic Controlled Atomic Pairing: A Potential Window Strategy for Precise Synthesis of Dual-Atom Electrocatalysts via Sequential Electrodeposition.

  2026cites this paper
• Integrative catalytic pairs driving complex chemical reactions

  2025cites this paper
• Targeting Senescent Alveolar Type 2 Cells with a Gene-Editable FePt Dual-Atom Catalyst for Mitigating Idiopathic Pulmonary Fibrosis.

  2025cites this paper
• Dynamic Tuning of d-p Orbital Hybridization during Sulfur Vacancy Evolution in Co9S8 toward Efficient Overall Water Splitting

  2025cites this paper
• Transfer learning with domain knowledge adaptation for stability evaluation of dual-atom catalysts on nitrogen-doped carbon.

  2025cites this paper
• Recent progress in upcycling of plastic-derived intermediates into value-added chemicals via electrocatalytic strategies – A review

  2025cites this paper
• Janus effect of FeCo dual atom catalyst with Co as active center in acidic oxygen reduction reaction

  2025cites this paper
• Unveiling d-band synergy in anti-sandwich dual-atom catalysts for hydrogen evolution reaction: High-throughput DFT screening and machine learning insights

  2025cites this paper
• Advances in dual-atom catalysts for the electroreduction of carbon dioxide

  2025cites this paper
• Rational Design of Transition Metal-Phosphorus Dual-Atom Catalysts in Defective h-BN for CO2 Hydrogenation and Cycloaddition.

  2025cites this paper
• Halogen-confining host materials for high-performance zinc-halogen batteries.

  2025cites this paper
• Emerging Atomistic Modeling Catalysts for C─N Electrocatalysis

  2025cites this paper
• Synergistic 2D‐2D Interfacial Engineering Activates NiOOH as the Key Site on NiSe2/Ni3Se4 Coupled with NiCoFe‐Layered Double Hydroxides Toward Urea Electrocatalysis

  2025cites this paper
• The Potential of Diatomic-Site Catalysts for CO2 Photoreduction to Multi-Carbon Products

  2025cites this paper
• From Single-atom to Bi-atom and Ordered Multi-atom: Not Just a Number Changing for Electrocatalysis

  2025cites this paper
• Tailoring Hydrogen Storage Materials Kinetics and Thermodynamics Through Nanostructuring, and Nanoconfinement With In‐Situ Catalysis

  2025cites this paper
• Precise Synthesis of Dual-Atom Catalysts for Better Understanding the Enhanced Catalytic Performance and Synergistic Mechanism.

  2025cites this paper
• Achievements and Challenges in Carbon‐Free Dual‐Atom Catalysts for Electrocatalysis

  2025cites this paper
• Recent Advances in MOF-Based Dual-Atom Catalysts for CO2 Reduction.

  2025cites this paper
• Engineering p-d Orbital Coupling and Vacancy-Rich Structure in Triatomic Iron-Bismuth-Iron Sites for Rechargeable Zinc-Air Batteries.

  2025cites this paper
• Engineering Local Coordination and Electronic Structures of Dual-Atom Catalysts.

  2025cites this paper
• CO2 Laser‐Stabilized Ni‐Co Dual Single‐Atomic Sites for Energy Generation and Ammonia Harvesting

  2025cites this paper
• Synthesis, characterizations, and structure-activity relationship of dual-atom catalysts for CO2 electroreduction

  2025cites this paper
• Review of Nanocatalysts Comprising Single Atoms and Nanoparticles for Electrochemical Water Splitting

  2025cites this paper
• Density functional theory and machine learning method for the rapid screening of dual-atom catalysts in N2 electroreduction

  2025cites this paper
• Advanced development of dual-atom catalysts: From synthesis methods to versatile electrocatalytic applications

  2024cites this paper
• Plastic‐to‐Treasure: Innovative advances in photo/electro‐catalytic upcycling technologies for commodity chemicals and fuels

  2024cites this paper
• Unveiling the Mystery of Precision Catalysis: Dual-Atom Catalysts Stealing the Spotlight.

  2024cites this paper
• Do we achieve “1 + 1 > 2” in dual-atom or dual-single-atom catalysts?

  2024cites this paper
• Strategic facet engineering of bismuth‐based photocatalysts for the applications in solar‐to‐chemical conversion

  2024cites this paper
• Coupled metal atomic pairs for synergistic electrocatalytic CO2 reduction

  2024cites this paper
• High-throughput screening of axially bonded dual atom catalysts for enhanced electrocatalytic reactions: The effect of van der Waals interaction

  2024cites this paper
• Heteroatom Immobilization Engineering toward High-Performance Metal Anodes.

  2024cites this paper
• Ruthenium-Based Electrocatalysts for Hydrogen Evolution Reaction: from Nanoparticles to Single Atoms.

  2024cites this paper
• Fueling the future of clean energy with self‐supported layered double hydroxides‐based electrocatalysts: A step toward sustainability

  2024cites this paper
• Explosive advances of metal-organic frameworks-derived single atom catalysts modified by metal species in diverse sizes for electrocatalysis: Synthesis, collaboration, and mechanism

  year unknowncites this paper
• LOCAL: A Graph-Based Active Learning Approach for Stability Analysis of DAC@NG Catalysts

  year unknowncites this paper