ArticleThe journal of physical chemistry. A2025
Toward Explicit Solvation for Simulations of Electrocatalytic Reactions: AIMD for p
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Article
- Oxygen Evolution Reaction Catalysts for Acidic-Media COAdvanced materials (Deerfield Beach, Fla.) · 2026Review
- Direct and Indirect Effects of Fe-Incorporation in Nickel(oxy)hydroxide Materials for the Electrocatalytic Oxygen Evolution Reaction - Employing Constant pH/U Models for Deeper Insights.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
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Authors and funding
2 authors.
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Abstract
In this work, we study the possibility to extend electronic structure simulations for electrocatalysis by explicit solvation models. In previous work, we proposed a simulation scheme that explicitly includes the effects of pH and electrochemical potential in density functional theory (DFT) simulations with implicit solvation. Based on calculations of protonation and oxidation reactions, the pH and electrochemical potential can be included given appropriate reference values. In this work, we compute the p
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