Atomistic Modeling for Electrochemical Reactions: From the State of the Art to a Strategic Roadmap for Future Research within EU-CONCERT
Computational modeling plays a central role in advancing our understanding of electrochemical reactions and may thus guide the rational development of sustainable energy technologies. Despite significant methodological progress, achieving predictive and quantitatively reliable simulations of electrified solid–liquid interfaces under operando conditions remains a major challenge. Recently, the European COST Action EU-CONCERT was launched with the aim of advancing atomistic modeling of electrochemical reactions through systematic benchmarking and cross-validation.
The Intricate Sabatier Optimality of Anion Electroreduction and Its Consequences for Nitrate Reduction
The Sabatier principle is arguably among the most extended concepts in catalysis. It molded the idea of optimality as a balance between two undesired extremes of strong and weak binding. In electrocatalysis, Sabatier-type volcano plots have had tremendous success for reactions with coupled proton-electron transfers involving neutral reactants.
Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice
Modeling electrocatalytic reactions at solid–liquid interfaces requires capturing both the quantum-mechanical processes at the electrode surface and the complex response of the surrounding electrochemical environment. This review examines the main theoretical frameworks and computational techniques used to describe such systems, focusing on first-principles approaches based on density functional theory (DFT).