Speaker
Description
Electrocatalysis is expected to play a key role in the development of a clean energy cycle. Understanding the reaction mechanism of target electrochemical processes is highly desirable in order to facilitate the design of novel catalyst materials. We present how first-principles calculations combined with an accurate implicit solvation model can contribute to shed light on the reaction mechanism of two electrocatalytical processes: the reduction of an oxidized gold surface and the CO$_2$ reduction on copper electrodes. We also present the implementation of a size-modified Poisson-Boltzmann model, which allows one to mimic the presence of ionic species in electrolyte solutions. We show how by accurately accounting for the diffuse-layer capacitance, this model enables an improved description of electrified interfaces in solutions.