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).