ArticleJournal of chemical theory and computation2023
Controlled Electrochemical Barrier Calculations without Potential Control.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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Who cites it
4 citing papers in PubMed.
- A grand canonical study of the potential dependence of nitrate adsorption and dissociation across metals and dilute alloys.Communications chemistry · 2025Article
- Charged Adsorbates on Metallic Surfaces from Periodic to Open Boundary Conditions.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Ab Initio Kinetics of Electrochemical Reactions Using the Computational FcThe journal of physical chemistry. A · 2024Article
- Ab Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions.Journal of chemical theory and computation · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The knowledge of electrochemical activation energies under applied potential conditions is a prerequisite for understanding catalytic activity at electrochemical interfaces. Here, we present a new set of methods that can compute electrochemical barriers with accuracy comparable to that of constant potential grand canonical approaches, without the explicit need for a potentiostat. Instead, we Legendre transform a set of constant charge, canonical reaction paths. Additional straightforward approximations offer the possibility to compute electrochemical barriers at a fraction of computational cost and complexity, and the analytical inclusion of geometric response highlights the importance of incorporating electronic as well as the geometric degrees of freedom when evaluating electrochemical barriers.
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Registered trials
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