ArticleChemical science2024
Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments.
Article in Chemical science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Metal cations promote coupled ion-electron transfer during deposition and corrosion.Chemical science · 2026Article
- Revisiting the origin of electrochemical activity in the topological semimetal PtGa.Chemical science · 2026Article
- The Interplay between Interfacial Solvation and Surface Kinetics Tunes the Selectivity between Hydrogen Evolution and Zinc Electrodeposition.Journal of the American Chemical Society · 2026Article
- The role of interfacial excess charge in the reversibility of proton and hydroxide solvation in electrocatalysis and bipolar membranes.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Atomistic Insights into the Electrochemical Oxygen Evolution Activity of Hollandite IrOAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Bias Dependence of the Transition State of the Hydrogen Evolution Reaction.Journal of the American Chemical Society · 2025Article
- Electrochemical Dissolution: Paths in High-Entropy Alloy Composition Space.High entropy alloys & materials · 2025Article
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Authors and funding
8 authors.
Funding
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Abstract
The electrified aqueous/metal interface is critical in controlling the performance of energy conversion and storage devices, but an atomistic understanding of even basic interfacial electrochemical reactions challenges both experiment and computation. We report a combined simulation and experimental study of (reversible) ion-transfer reactions involved in anodic Ag corrosion/deposition, a model system for interfacial electrochemical processes generating or consuming ions. With the explicit modeling of the electrode potential and a hybrid implicit-explicit solvation model, the density functional theory calculations produce free energy curves predicting thermodynamics, kinetics, partial charge profiles, and reaction trajectories. The calculated (equilibrium) free energy barriers (0.2 eV), and their asymmetries, agree with experimental activation energies (0.4 eV) and transfer coefficients, which were extracted from temperature-dependent voltage-step experiments on Au-supported, Ag-nanocluster substrates. The use of Ag nanoclusters eliminates the convolution of the kinetics of Ag
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Registered trials
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