ArticleNature communications2022
Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst.
Article in Nature communications, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Coulombic surface dipole trapping ionomer for efficient proton exchange membrane fuel cells.Nature communications · 2026Article
- Atomically Regulated Symmetry-Breaking Sulfur-Bridged Dual Iron Sites Catalyst for High-Performance Oxygen Reduction Reaction.Angewandte Chemie (International ed. in English) · 2026Article
- Elucidating activity-stability trade-offs in nano-fingerprint carbon anchoring single atoms and clusters in oxygen reduction reaction.Nature communications · 2026Article
- Low-spin state design of highly active diatomic catalysts for oxygen reduction reaction.National science review · 2026Article
- Deciphering potential-driven dynamics in Fe-N-C catalysts:Chemical science · 2025Article
- Terpyridine-functionalized single-walled carbon nanotubes towards selectivity in the oxygen reduction reaction.Nanoscale advances · 2025Article
- Same FeN4 Active Site, Different Activity: How Redox Peaks Control Oxygen Reduction on Fe Macrocycles.ACS electrochemistry · 2025Article
- Selective oxygen reduction reaction: mechanism understanding, catalyst design and practical application.Chemical science · 2024Review
- Recent Advances in Carbon-Based Single-Atom Catalysts for Electrochemical Oxygen Reduction to Hydrogen Peroxide in Acidic Media.Nanomaterials (Basel, Switzerland) · 2024Review
- Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene.Communications chemistry · 2023Article
- Realistic Modeling of the Electrocatalytic Process at Complex Solid-Liquid Interface.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2023Review
- Revealing the role of double-layer microenvironments in pH-dependent oxygen reduction activity over metal-nitrogen-carbon catalysts.Nature communications · 2023Article
- Electric Double Layer Effects in Electrocatalysis: Insights from Ab Initio Simulation and Hierarchical Continuum Modeling.JACS Au · 2023Review
- -SR removal or -R removal? A mechanistic revisit on the puzzle of ligand etching of AuChemical science · 2023Article
- Ligand effect on switching the rate-determining step of water oxidation in atomically precise metal nanoclusters.Nature communications · 2023Article
- Recent advances in the theoretical studies on the electrocatalytic COFrontiers in chemistry · 2023Review
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Fundamental understanding of the dynamic behaviors at the electrochemical interface is crucial for electrocatalyst design and optimization. Here, we revisit the oxygen reduction reaction mechanism on a series of transition metal (M = Fe, Co, Ni, Cu) single atom sites embedded in N-doped nanocarbon by ab initio molecular dynamics simulations with explicit solvation. We have identified the dissociative pathways and the thereby emerged solvated hydroxide species for all the proton-coupled electron transfer (PCET) steps at the electrochemical interface. Such hydroxide species can be dynamically confined in a "pseudo-adsorption" state at a few water layers away from the active site and respond to the redox event at the catalytic center in a coupled manner within timescale less than 1 ps. In the PCET steps, the proton species (in form of hydronium in neutral/acidic media or water in alkaline medium) can protonate the pseudo-adsorbed hydroxide without needing to travel to the direct catalyst surface. This, therefore, expands the reactive region beyond the direct catalyst surface, boosting the reaction kinetics via alleviating mass transfer limits. Our work implies that in catalysis the reaction species may not necessarily bind to the catalyst surface but be confined in an active region.
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Registered trials
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