Activation Energies of Heterogeneous Electrocatalysis: A Theoretical Perspective

Heterogeneous electrochemistry is important for various applications. However, currently, there is limited information about activation energies. In this invited review, we review the challenges associated with calculating these activation energies. Specifically, we highlight three key difficulties in atomistic modeling: liquid structure, electrode potential, and electrolyte ions, along with state-of-the-art methods to address them. We aim to inspire more studies in the field of activation energies to better understand and design heterogeneous electrocatalysts.