Multiscale mechanisms of reaction-diffusion process in electrode systems: A classical density functional study

The mechanism of reaction-diffusion (RD) processes has great scientific and practical importance in many fields. However, theoretical studies of RD systems is limited by their multiscale and non-equilibrium nature. In this work, we propose an RD model on the basis of the classical density functional theory (CDFT) and reaction-diffusion equation (RDE), and applied it to an electrode system as an example. The model shows both long- and short-range behaviors in the RD system, which are different from the corresponding equilibrium systems. A gamma-shaped polarization curve consistent with experimental data is predicted. The model also indicates that the microscopic/mesoscopic RD process is correlated with macroscopic convection through the width of the diffusion region. (C) 2020 Elsevier Ltd. All rights reserved.