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REVIEW · Chemical Society Reviews · 2025

Optimizing CO 2 electroreduction: theoretical insights for enhancing efficiency across elementary steps

Hengan Wang, Xinchen Kang, Buxing Han

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Optimizing CO 2 electroreduction: theoretical insights for enhancing efficiency across elementary stepsOriginalCu 2 In/In core–shell interface regulating Cu 0/+ enables selective *OCHO capture for efficient CO 2 -to-formate conversion across a wide potential range1Dipole-field interaction: a missing link to bridge the gap between theoretical and experimental catalysis in single-atom electrocatalysts for CO 2 reduction1Dynamic structural evolution of CuO nanosheets to defect-rich Cu 0 /Cu + interfaces for boosting C–C coupling0Electrocatalytic C–S coupling for organosulfur electrosynthesis on bimetallic covalent organic frameworks0Electronic structure tuning of cobalt porphyrins via meso -site substituent engineering for selective CO 2 electroreduction0Engineering Crystalline Structure of In 2 O 3 for Enhanced Electroreduction of CO 2 to Formate3Engineering direct 3d–4f orbital coupling by confining Cu–Ln pairs in paddlewheel metal–organic frameworks for efficient CO 2 electromethanation0Fe 3+ -enriched Fe–N–C catalysts promote the electrocatalytic reduction of CO 20Recent progress in electrochemical carbon dioxide reduction using atomically precise copper nanoclusters4Sustainable and efficient production pathways for multi-carbon products via CO 2 electrosynthesis: catalyst surface and interface engineering2Synergistic tuning of CO 2 activation and *CHO adsorption enables high-rate electrocatalytic CO 2 reduction to CH 4 on a CuSn@N–C catalyst2Theoretical study of S-modified metal porphyrin-phthalocyanine 2D CCF tandem catalysts for the electrocatalytic synthesis of C 4 sugars from CO 20High‐Performance and Cost‐Effective Zwitterionic Membrane for Enhanced Electrocatalytic CO 2 Reduction1Effect of Halogen on the Morphology Regulation of Cd‐BTC and the Performance of Electrocatalytic Reduction of CO 2 to CO0Interfacial Microenvironmental Engineering for Acidic CO 2 Electroreduction in Proton Exchange Membrane Electrolyzers10Theoretical study of bimetallic phthalocyanine-based covalent organic frameworks for electrocatalytic synthesis of alanine from CO2 and NO2Engineering CObridge adsorption in Cu(II)/Cu(I) interfaces modulated by ionic liquid for enhanced CO2 electroreduction to ethylene7Electrocatalytic C─N Coupling in Aqueous Solutions for High‐Value Product Synthesis19Electrocatalytic C─N Coupling in Aqueous Solutions for High‐Value Product Synthesis4Enhancing the Selectivity of Cu 2 O-Based Catalysts for Multicarbon Products via Interface Engineering3Unravelling the effects of interactions between interfacial water and atomic metal sites for CO2 electroreduction to CO and syngas5Binder‐Free AgNPs/CuNWs Tandem Electrocatalysis for Efficient and Durable CO 2 ‐to‐C 2 H 4 Electrolysis0Cu‐Based Catalysts Design Toward Electrochemical CO 2 Reduction to Valuable Multi‐Carbons Products3Pore engineering of Cu-based catalysts for enhanced electrocatalytic CO2 reduction to C2+ products2Synergistic halide engineering in lead-free perovskites toward high-selectivity CO2 photomethanation03DOM Perovskite Enabled Interfacial Microenvironment Regulation With Accelerated Complete Reconstruction to Grain‐Boundary‐Rich Nano‐Copper for High‐Current C 2+ Electrosynthesis6Metal-organic frameworks and their derivatives for carbon dioxide conversion to ethylene and ethanol2Reactive magnetron sputtered copper nitride with controlled N-coordination number for ionic polymer free CO2 electroreduction1Multiscale enzyme-mimetic catalysis for aquatic refractory pollutants and CO2 fixation: A roadmap from design frameworks to future prospects0Surface-interface Control of CO2 Electroreduction on Gold-based Catalysts2Enriching Hydroxyl Species via Grain Boundaries to Shift CO 2 Electroreduction toward Ethylene over Methane in Neutral Electrolytes2A Confined Cu x O@Styrene Microreactor Achieves the Conversion of CO 2 to C 2+ Products via Intermediate Trapping1Synergistic strategy of bimetallic-molecular interfaces enhances electrocatalytic CO2 reduction to methanol1Fluorine-doped Bi2O3 derived from metal-organic framework for electrocatalytic CO2 reduction to formate at industrial current densities1Bifunctional Amorphous Phosphate Layer Simultaneously Boosts Proton Transfer and Stabilizes Zn Active Sites for Efficient CO 2 RR1Ultrafast Photothermal Conversion of Ru/Zn Heterometallic Metal–Organic Framework for Synergistic Catalytic CO2 Fixation3Acidic CO2 electroreduction to formic acid: catalyst-driven electrode reaction optimization and reactor-driven mass transport intensification0Engineering CO 2 Pre‐Activation in In‐MOF for Enhancing its Electroreduction Activity0Leveraging Spatial Distribution of CO Intermediates for Boosting Methanol Formation via Electrochemical CO2 Reduction0Lithium–sulfur pouch cells: from key constituents and advanced manufacturing towards practical applications4Integrating nitrate electroreduction with C−N coupling for the synthesis of high-value compounds0Enhanced p-p orbital coupling for efficient CO2-to-formate conversion via counterion-induced amorphization strategy in anionic In-MOFs0Lattice Chirality in Copper Oxide Nanoparticles Biases C−C Coupling Selectivity in CO 2 Electroreduction0Interfacial electronic regulation of copper-modified manganese dioxide electrode and mechanism of electrocatalytic degradation of minocycline1Design of high-performance g-C6N6-based dual-atom catalysts for CO2-to-CH4 conversion via first-principles screening0Deciphering the active site in Ni–Cu bimetallic atomic clusters for selective CO2-to-CO electrocatalysis0Ultralow-Potential Hydrazine Oxidation for Energy-Saving Hydrogen Production: Regulating Interfacial OH– Dynamics Achieves Fast Dehydrogenation of N2H4 in Alkaline1Composition-dependent activity of polyaniline to CuO nano-hybrids for electrochemical CO₂ reduction0A Review of Electrochemical–Biological Coupling Systems for CO 2 Valorization: Catalytic Fundamentals, System Integration, and Industrial Outlook0A Review of Electrochemical–Biological Coupling Systems for CO 2 Valorization: Catalytic Fundamentals, System Integration, and Industrial Outlook0Recent advances in suppressing hydrogen evolution with chiral nano-catalysts for selective electrocatalytic carbon dioxide reduction0Photothermally Boosted CO 2 Conversion by Silver Nanoparticles Anchored on a Bipyridinium Radical‐Functionalized Covalent Triazine Framework0Photothermally Boosted CO 2 Conversion by Silver Nanoparticles Anchored on a Bipyridinium Radical‐Functionalized Covalent Triazine Framework0Spatial Electronic Partitioning in Metal–Organic Frameworks for pH-Universal CO2 Electroreduction1Valence stabilization of metal active sites for enhanced electrocatalytic stability0Surface Dynamics and Product Selectivity in CO2 Electroreduction on Cu–Zn–Al and Co–Zn–Al Layered Double Hydroxides0Vacancy–metal–site coupling in defective MgO-supported single-atom catalysts for CO2-to-CO reduction: DFT screening assisted by multimodal transfer learning0Carbon Dioxide Reduction Polymerization toward Multifunctional Unsaturated Polyketones0Reconstruction‐Derived Surface Hydroxyl Enrichment Steers Selective CO‐to‐Acetate Electroconversion via Adsorbate Synergy0Superhydrophobicity-enabled triphase interfacial microenvironment for high-temperature CO 2 -to-formate electrocatalysis0Chain-Length-Tunable Hydrophobic Poly(ionic liquid) Modulates the Microenvironment at Copper-Based Electrodes for Selective CO2 Electroreduction to Ethylene0Reversible HPO42-/H2PO4- interconversion on Cu2O Mediates proton relay for efficient asymmetric C-C coupling0CO2 capture and utilization0Pr(OH)3 nanorods on Cu generates asymmetric active sites through interplay and geometric deformation for CO2 electroreduction0Cu-Terminated Ti3CuC2: Boosting CO2 Reduction Via Selective Adsorption Regulation0

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  1. Cu 2 In/In core–shell interface regulating Cu 0/+ enables selective *OCHO capture for efficient CO 2 -to-formate conversion across a wide potential range

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  2. Dipole-field interaction: a missing link to bridge the gap between theoretical and experimental catalysis in single-atom electrocatalysts for CO 2 reduction

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  3. Dynamic structural evolution of CuO nanosheets to defect-rich Cu 0 /Cu + interfaces for boosting C–C coupling

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  4. Electrocatalytic C–S coupling for organosulfur electrosynthesis on bimetallic covalent organic frameworks

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  5. Electronic structure tuning of cobalt porphyrins via meso -site substituent engineering for selective CO 2 electroreduction

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  6. Engineering Crystalline Structure of In 2 O 3 for Enhanced Electroreduction of CO 2 to Formate

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  7. Engineering direct 3d–4f orbital coupling by confining Cu–Ln pairs in paddlewheel metal–organic frameworks for efficient CO 2 electromethanation

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  8. Fe 3+ -enriched Fe–N–C catalysts promote the electrocatalytic reduction of CO 2

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  9. Recent progress in electrochemical carbon dioxide reduction using atomically precise copper nanoclusters

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  10. Sustainable and efficient production pathways for multi-carbon products via CO 2 electrosynthesis: catalyst surface and interface engineering

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  11. Synergistic tuning of CO 2 activation and *CHO adsorption enables high-rate electrocatalytic CO 2 reduction to CH 4 on a CuSn@N–C catalyst

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  12. Theoretical study of S-modified metal porphyrin-phthalocyanine 2D CCF tandem catalysts for the electrocatalytic synthesis of C 4 sugars from CO 2

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  13. High‐Performance and Cost‐Effective Zwitterionic Membrane for Enhanced Electrocatalytic CO 2 Reduction

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  14. Effect of Halogen on the Morphology Regulation of Cd‐BTC and the Performance of Electrocatalytic Reduction of CO 2 to CO

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  15. Interfacial Microenvironmental Engineering for Acidic CO 2 Electroreduction in Proton Exchange Membrane Electrolyzers

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  16. Theoretical study of bimetallic phthalocyanine-based covalent organic frameworks for electrocatalytic synthesis of alanine from CO2 and NO

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  17. Engineering CObridge adsorption in Cu(II)/Cu(I) interfaces modulated by ionic liquid for enhanced CO2 electroreduction to ethylene

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  18. Electrocatalytic C─N Coupling in Aqueous Solutions for High‐Value Product Synthesis

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  19. Electrocatalytic C─N Coupling in Aqueous Solutions for High‐Value Product Synthesis

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  20. Enhancing the Selectivity of Cu 2 O-Based Catalysts for Multicarbon Products via Interface Engineering

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  21. Unravelling the effects of interactions between interfacial water and atomic metal sites for CO2 electroreduction to CO and syngas

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  22. Binder‐Free AgNPs/CuNWs Tandem Electrocatalysis for Efficient and Durable CO 2 ‐to‐C 2 H 4 Electrolysis

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  23. Cu‐Based Catalysts Design Toward Electrochemical CO 2 Reduction to Valuable Multi‐Carbons Products

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  24. Pore engineering of Cu-based catalysts for enhanced electrocatalytic CO2 reduction to C2+ products

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  25. Synergistic halide engineering in lead-free perovskites toward high-selectivity CO2 photomethanation

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  26. 3DOM Perovskite Enabled Interfacial Microenvironment Regulation With Accelerated Complete Reconstruction to Grain‐Boundary‐Rich Nano‐Copper for High‐Current C 2+ Electrosynthesis

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  27. Metal-organic frameworks and their derivatives for carbon dioxide conversion to ethylene and ethanol

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  28. Reactive magnetron sputtered copper nitride with controlled N-coordination number for ionic polymer free CO2 electroreduction

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  30. Surface-interface Control of CO2 Electroreduction on Gold-based Catalysts

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  31. Enriching Hydroxyl Species via Grain Boundaries to Shift CO 2 Electroreduction toward Ethylene over Methane in Neutral Electrolytes

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  32. A Confined Cu x O@Styrene Microreactor Achieves the Conversion of CO 2 to C 2+ Products via Intermediate Trapping

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  33. Synergistic strategy of bimetallic-molecular interfaces enhances electrocatalytic CO2 reduction to methanol

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  34. Fluorine-doped Bi2O3 derived from metal-organic framework for electrocatalytic CO2 reduction to formate at industrial current densities

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  35. Bifunctional Amorphous Phosphate Layer Simultaneously Boosts Proton Transfer and Stabilizes Zn Active Sites for Efficient CO 2 RR

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  39. Leveraging Spatial Distribution of CO Intermediates for Boosting Methanol Formation via Electrochemical CO2 Reduction

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  41. Integrating nitrate electroreduction with C−N coupling for the synthesis of high-value compounds

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  42. Enhanced p-p orbital coupling for efficient CO2-to-formate conversion via counterion-induced amorphization strategy in anionic In-MOFs

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  43. Lattice Chirality in Copper Oxide Nanoparticles Biases C−C Coupling Selectivity in CO 2 Electroreduction

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  45. Design of high-performance g-C6N6-based dual-atom catalysts for CO2-to-CH4 conversion via first-principles screening

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  46. Deciphering the active site in Ni–Cu bimetallic atomic clusters for selective CO2-to-CO electrocatalysis

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  48. Composition-dependent activity of polyaniline to CuO nano-hybrids for electrochemical CO₂ reduction

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