ArticleProceedings of the National Academy of Sciences of the United States of America2021
Size dependence of hydrophobic hydration at electrified gold/water interfaces.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Anion Effect in Electrochemical COJournal of the American Chemical Society · 2024Article
- The role of the water contact layer on hydration and transport at solid/liquid interfaces.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Tuning hydrogen bond network connectivity in the electric double layer with cations.Chemical science · 2024Article
- Tuning Acid-Base Chemistry at an Electrified Gold/Water Interface.Journal of the American Chemical Society · 2024Article
- Solvent-pair surfactants enabled assembly of clusters and copolymers towards programmed mesoporous metal oxides.Nature communications · 2023Article
- Spectroscopic Fingerprints of Cavity Formation and Solute Insertion as a Measure of Hydration Entropic Loss and Enthalpic Gain.Angewandte Chemie (International ed. in English) · 2022Article
- Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular-Level Insights into the Electrical Double Layer.Angewandte Chemie (International ed. in English) · 2022Article
- Size-Dependent Order-Disorder Crossover in Hydrophobic Hydration: Comparison between Spherical Solutes and Linear Alcohols.ACS omega · 2022Article
- Stripping away ion hydration shells in electrical double-layer formation: Water networks matter.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Cation enrichment in the ion atmosphere is promoted by local hydration of DNA.Physical chemistry chemical physics : PCCP · 2021Article
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4 authors.
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Abstract
Hydrophobic hydration at metal/water interfaces actively contributes to the energetics of electrochemical reactions, e.g. [Formula: see text] and [Formula: see text] reduction, where small hydrophobic molecules are involved. In this work, constant applied potential molecular dynamics is employed to study hydrophobic hydration at a gold/water interface. We propose an adaptation of the Lum-Chandler-Weeks (LCW) theory to describe the free energy of hydrophobic hydration at the interface as a function of solute size and applied voltage. Based on this model we are able to predict the free energy cost of cavity formation at the interface directly from the free energy cost in the bulk plus an interface-dependent correction term. The interfacial water network contributes significantly to the free energy, yielding a preference for outer-sphere adsorption at the gold surface for ideal hydrophobes. We predict an accumulation of small hydrophobic solutes of sizes comparable to CO or [Formula: see text], while the free energy cost to hydrate larger hydrophobes, above 2.5-Å radius, is shown to be greater at the interface than in the bulk. Interestingly, the transition from the volume dominated to the surface dominated regimes predicted by the LCW theory in the bulk is also found to take place for hydrophobes at the Au/water interface but occurs at smaller cavity radii. By applying the adapted LCW theory to a simple model addition reaction, we illustrate some implications of our findings for electrochemical reactions.
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