Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes

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A Highly Efficient Conjoined‐twin Porphyrin‐based Complex for the Electrochemical Reduction of CO to Ethanol

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ReS2/Cu9S5 interface triggers hydrogen spillover for boosting CO2 electroreduction to ethanol with high energy efficiency

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Tuning CO2 electroreduction selectivity by electrochemical nanostructuring of copper surfaces

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Cooperative phase-separated Cu–Zn catalyst for selective CO2 electrochemical reduction toward ethanol: theoretical insights into the role of the interface sites

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Simple Heuristics for Advanced Sampling of Reactive Species on Surfaces

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C–C Bond Formation during Electrochemical CO 2 Reduction on Pristine Cu(100) Unlikely to Involve Adsorbed CO at Any Potential

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Recent advance in electrocatalytic CO2 reduction to ethanol over Cu based catalysts

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Strain boosts propanol electrosynthesis from CO on copper

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Effect of Areal Parameter of Sputtered Cu Layers on C2 Products for CO2 Electroreduction

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Electrocatalytic Reduction of CO2 to Long‐Chain Hydrocarbons: Investigating the Asymmetric C−C Coupling Mechanism on Pd3Au Catalysts

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Interfacial Diffusion‐Reaction Coupling Strategy for CO 2 Reduction on Copper Surface in Acidic Medium

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CO Electroreduction Mechanism on Single-Atom Zn (101) Surfaces: Pathway to C2 Products

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Disentangling distinct Cu surface sites for electrocatalytic CO2-to-CO and CO-to-C2+ conversion

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Enhanced catalytic activity of N-heterocyclic carbene stabilized surface adatoms for CO reduction reaction

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Ag-decorated Cu2O porous hollow catalyst for promoting CO2 electroreduction to C2H4 via enrichment of CO

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

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Understanding the C–C coupling mechanism in electrochemical CO reduction at low CO coverage: Dynamic change in site preference matters

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Cathodic Hydroxide Ions Induce Tetrose Formation during Glycolaldehyde Electroreduction to Alcohols: A Potential CO 2 ‐to‐Carbohydrate Pathway

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Design Principles of Single‐Atom Catalysts for Electrocatalytic CO2 Reduction to High‐Value Hydrocarbons

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Accelerated Screening of Dual-Atom-Doped Copper Electrocatalysts for CO2-to-C2+ Conversion via a Density Functional Theory-Guided Ten-Feature Interpretable Machine Learning Strategy

Zhang, K., Shi, Y., Wei, D., Wang, J., & Shen, S. (2026) · ACS Catalysis · doi:10.1021/acscatal.6c01459 · Cited by 4

Improving the Accuracy of Modelling CO 2 Electroreduction on Copper Using Many‐Body Perturbation Theory

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Synergy of Cu/C 3 N 4 Interface and Cu Nanoparticles Dual Catalytic Regions in Electrolysis of CO to Acetic Acid

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Lattice Tuning of Copper Single‐Crystal Surface for Electrochemical Carbon Monoxide Coupling Reaction: A Density Functional Theory Simulation

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Altering preferential product selectivity in electrocatalytic CO2 reduction over fluorine-modified CuIn bimetallic materials

Gu, L., & Chowdhury, A. D. (2024) · Journal of Catalysis · doi:10.1016/j.jcat.2024.115768 · Cited by 4

Electrocatalytic CO Reduction to Produce Long‐chain Products Through Fischer‐Tropsch Pathway

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Non‐copper‐based Catalysts for CO 2 Electroreduction to Multi‐carbon Compounds

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Ein wichtiger Schritt hin zur elektrochemischen Herstellung von Flüssigbrennstoffen

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Theoretical insights into the effect of the overpotential on CO electroreduction mechanisms on Cu(111): regulation and application of electrode potentials from a CO coverage-dependent electrochemical model

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From batch to flow: the effect of pH, current, and the crystal facets of Cu 2 O on electrochemical CO 2 reduction

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Surface electron-donor-boosting single-atom nickel sites for CO2 electroreduction in pure water

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High-asymmetry bipolar membrane electrode assemblies generate a superconcentration of cations and hydroxide at a catalyst surface

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Halogen Thermochemistry Assessed with Density Functional Theory: Systematic Errors, Swift Corrections and Effects on Electrochemistry

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The effects of near-surface atomic order on the catalytic properties of Cu 3 Au and CuAu 3 intermetallics for the CO 2 reduction reaction

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Carbon dioxide electrochemical reduction by copper nanoparticles/ionic liquid-based catalytic inks

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Embedded nickel-metallofullerenes (Nin@C60) as an effective catalyst for controlled C-C coupling of CO

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Selectivity Map for the Late Stages of CO and CO2 Reduction to C2 Species on Copper Electrodes

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Metallene pre-catalyst reconstruction for boosting catalytic performance

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DFT Comparison the Performance of Pd10Sn5 and Pd10Ag5 Electrocatalyst for Reduction of CO2

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Electrocatalytic Reduction of CO2 in Ionic Liquid-Based Electrolytes

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Direct Cation Stabilization Effects of CO Dimerization for Boosting C2 Pathways of CO2 Reduction on Noble Metal Surfaces

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Insights into the Influence of Local Microenvironment and Surface Dynamics on C2H4 Selectivity over Cu(100) Single-Crystal Electrode

Gong, Y., & He, T. (2025) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.5c04830 · Cited by 2

Mechanism-tailored two-dimensional metal nanosheets for advanced electrocatalytic CO2 reduction: from structural design to practical application

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Selective electrochemical reduction of CO₂ to ethanol via atomic-level Pd-incorporated cu alloy catalysts under industrially relevant conditions

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SnS2-supported single-cluster catalysts with superior catalytic activity for carbon monoxide reduction reaction revealed by first-principles calculations

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Unveiling the Electrocatalytic Activity of Metallophthalocyanine Based Metal–Organic Frameworks toward CO 2 Reduction Reactions

Parveen, K., & Pakhira, S. (2025) · ACS Applied Energy Materials · doi:10.1021/acsaem.5c02747 · Cited by 2

Potential-dependent free energies of electrochemical and chemical reactions during CO reduction calculated by constant-potential model and charge-neutral model

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Transition State Characterization and Electrode Potential Effects on Thermally Driven *CO–*CO Coupling in the Free Energy Landscape

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Electrocatalytic Reduction of CO 2 to Ethylene: Catalyst Design and Synchrotron‐Based Characterizations

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Mechanistic perspectives on thermocatalytic and electrochemical CO2 reduction to value-added chemicals

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CO binding at Iron porphyrins: Reflecting on Heme model complexes to guide future electrocatalyst design

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

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Machine-learning-guided prediction of CO adsorption energetics for the rational design of methanol oxidation catalysts

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Nature of the Active Sites of Copper Zinc Catalysts for Carbon Dioxide Electroreduction

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The Influence of Ni Addition in the Mechanism of CO2 Electroreduction on Cu Crystals—Mechanistic Insight from DFT Simulations

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Exploring the mechanistic role of alloying elements in copper-based electrocatalysts for the reduction of carbon dioxide to methane

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Engineering tandem catalysts and reactors for promoting electrocatalytic CO2 reduction reaction toward multi‑carbon products

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Beyond C–C coupling in CO2 reduction

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Density functional theory study of Cu based catalysts with sulfur modification for the selective conversion of syngas to C2 oxygenates

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C C bond cleavage in the electrooxidation of 2,3-butanediol controlled by an ionic liquid modifier

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Spillover Promoted Dual CO2 Reduction to Ethanol via Low C–C Coupling Barrier on Co-Embedded γ-Graphyne with d−π Orbital Centers

Mano, P., Takahashi, K., Wattanakit, C., & Namuangruk‬, S. (2025) · ACS Applied Energy Materials · doi:10.1021/acsaem.4c02563 · Cited by 2

Controlling the Specific CO2Adsorption on Electrochemically Formed Metallic Copper Surfaces

Grimaud, A., Yin, W., Lepoivre, F., & Tarascon, J. (2018) · Journal of The Electrochemical Society · doi:10.1149/2.0031805jes · Cited by 3

First‐principles investigations on the synergistic effect of N‐dopant and lattice‐strain for CO2 reduction to CO on graphene

Lu, R., Xia, L., Wang, H., & Zhao, Y. (2020) · International Journal of Quantum Chemistry · doi:10.1002/qua.26535 · Cited by 2

Co-electrolysis of CO2 and formaldehyde to ethanol: An inspiring asymmetric C−C coupling pathway

Li, Z., & Wu, J. (2022) · Chem Catalysis · doi:10.1016/j.checat.2022.10.018 · Cited by 2

Identification of Cu/Sc and Cu/Ti subsurface alloys for highly efficient CO electroreduction to C2 products

Su, H., Ma, X., & Sun, K. (2023) · Applied Surface Science · doi:10.1016/j.apsusc.2023.157314 · Cited by 2

Understanding the Electrochemical Reduction of Carbon Dioxide at Copper Surfaces

Ren, D., Gao, J., & Grätzel, M. (2019) · ACS symposium series · doi:10.1021/bk-2019-1331.ch009 · Cited by 2

Etchant-induced Selective Hydrocarbon Formation on Copper Electrodes by Electrochemical Reduction Reaction of Carbon Dioxide

Yoshihara, N., Sano, A., Noda, M., & Kato, T. (2020) · Chemistry Letters · doi:10.1246/cl.200365 · Cited by 2

Computational Modeling of Carbon Dioxide Catalytic Conversion

Suárez, J. A., Remesal, E. R., Plata, J. J., Márquez, A. M., & Sanz, J. F. (2021) · Wiley eBooks · doi:10.1002/9783527346523.ch4 · Cited by 2

Using pH dependence for understanding mechanisms in electrochemical CO reductionPreprint

Kastlunger, G., Wang, L., Govindarajan, N., Heenen, H. H., Ringe, S., Jaramillo, T. F., Hahn, C., & Chan, K. (2021) · ChemRxiv · doi:10.26434/chemrxiv-2021-jn28g · Cited by 3

Electrocatalytic Reduction of CO2 in Ionic Liquid-Based Electrolytes

Li, F., & Zhang, J. (2022) · Encyclopedia of Ionic Liquids · doi:10.1007/978-981-33-4221-7_85 · Cited by 2

Advancing electrochemical CO reduction: Insights from operando attenuated total reflectance surface-enhanced infrared absorption spectroscopy analysis

Park, S., & Kim, W. (2024) · Current Opinion in Electrochemistry · doi:10.1016/j.coelec.2024.101515 · Cited by 1

Influence of Copper Surfaces on CO2 vs. CO C−C Coupling Efficiency

Lin, W., Chen, Z., Wu, T.-Y., Lin, H., Xiong, H., Chen, W.-S., Lü, Q., & Cheng, M. (2024) · ChemCatChem · doi:10.1002/cctc.202400983 · Cited by 1

Palladium Nanocluster Modification of Mesoporous Copper Oxide Shifts Its Selectivity to C 2+ Products in CO 2 Electrochemical Reduction

Nguyen, T. H. T., Shen, J., Singh, C., Papamichail, D., Chinnabathini, V. C., Bardazzi, A., Pant, D., Grandjean, D., & Janssens, E. (2025) · ChemSusChem · doi:10.1002/cssc.202501482 · Cited by 1

Water‐Enabled CO 2 Hydrogenation to Ethanol via a Mixed‐Potential‐Driven Mechanism

Yan, M., Saito, R., Namari, N. A. P., Bappi, P., Hinokuma, S., Nakamura, J., & Takeyasu, K. (2025) · Chemistry - An Asian Journal · doi:10.1002/asia.202500862 · Cited by 1

Mechanistic Insights into Acetate Selectivity on Intermetallic CuPd(110) in CO Reduction

Koocher, N. Z., Yang, T. T., & Saidi, W. A. (2025) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5c02962 · Cited by 1

Integrated Copper/Alumina Heterojunction with Oxygen Vacancy Promotes the Activity and Selectivity of Electrochemical Methanation

Wang, X., Li, J., Li, W., Ran, L., Miao, H., Liu, C., & Yin, W. (2025) · Small · doi:10.1002/smll.202511507 · Cited by 1

Interpretable descriptors of coordination-dependent activity in Cu–N–C catalysts for electrochemical CO2 reduction

Shang, Z., Feng, J., Li, J., Wang, H., Song, N., Dong, H., Yu, L., & Dong, L. (2026) · Applied Surface Science · doi:10.1016/j.apsusc.2026.166400 · Cited by 1

Electrocatalysts Beyond Copper for CO 2 Reduction to Multicarbon Products From Systematic First Principle‐Based Screening

Kastlunger, G. (2026) · ChemCatChem · doi:10.1002/cctc.202501744 · Cited by 1

Advances in copper-based catalysts for selective CO2 electroreduction to C1 and C2 products

Wang, S., Wei, Y., Li, W., & Han, C. (2026) · Chinese Journal of Structural Chemistry · doi:10.1016/j.cjsc.2026.100944 · Cited by 2

Molecular-Level Engineering of Organic-Modified Cu(100) for Tailored Selectivity in CO 2 Electroreduction

Lu, L., Zhou, J., Zhang, B., Xu, W., Zhang, X. W., Ouyang, Y., & Shi, L. (2026) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6c01068 · Cited by 1

Electronic structure modulation via curvature engineering enables C–C/C–N coupling on Co–graphdiyne for selective CO 2 reduction

Masana, J. J. (2026) · Physical Chemistry Chemical Physics · doi:10.1039/d6cp01253a · Cited by 1

Stabilized single-atom catalysts on 2D supports for CO₂-to-liquid fuel conversion: beyond conventional DFT insights via stability–selectivity descriptor mapping

Hosseinnezhad, A., & Sabri, H. (2026) · Journal of Molecular Modeling · doi:10.1007/s00894-026-06802-8 · Cited by 1

Minireview: Fe–Ni and Fe–Co LDH/MOF electrocatalysts for oxygen evolution reaction in electrocatalytic water splitting

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Mechanistic insights and strategies for advancing electrochemical CO2 reduction to single products

Raj, J., Li, Y., Liu, H., Li, Z., Badawy, I. M., & Wu, J. (2026) · Cell Reports Physical Science · doi:10.1016/j.xcrp.2026.103415 · Cited by 1

Large-Scale Recycling of Carbon: Carbon Dioxide as Source of Carbon

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Zirconium-doped ultrathin copper nanowires for C1 and C2+ products in electrochemical CO2 reduction reaction

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