Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis

The present application note summarizes an advanced methodology that allows for deriving potential-dependent volcano curves for energy storage and conversion processes. The conventional approach relies on the combination of density functional theory calculations and scaling relations for a single mechanistic pathway as well as a discussion of electrocatalytic activity by means of the potential-determining step, determined at the equilibrium potential of the reaction. Herein, it is illustrated how several reaction mechanisms can be factored into the volcano curve and how the rate-determining step based on the descriptor Gmax(U) can be derived by a rigorous thermodynamic analysis of adsorption free energies fed by a data-inspired methodology.


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