Simulating electric field and current density in nanostructured electrocatalysts.

The electrocatalytic performance of nanostructured heterogeneous electrocatalysts can be tailored by adjusting their geometries due to the morphologically dependent physicochemical effects, such as field-induced reagent concentration near high-curvature nanoscale features and the confinement of reaction intermediates in a nanocavity. However, the theoretical studies on these physicochemical effects in various nanoscale structures are considerably less common in comparison to the density functional theory calculations on the atomic structure design due to the absence of consistent simulation protocols in this area. This tutorial review presents the theory, models, and protocols for the simulation of the electrochemical properties of nanoelectrocatalysts with complex morphologies using the finite element method (FEM), including the local electric field (E-field) and the current density in the electrolyte adjacent to the electrode (